REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bjq_1_H DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPSK ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 N N 0.566 119.299 118.700 0.056 0.000 2.399 2 N HA 0.742 5.482 4.740 0.000 0.000 0.295 2 N C -1.167 174.388 175.510 0.076 0.000 1.048 2 N CA -0.449 52.640 53.050 0.065 0.000 0.886 2 N CB 1.645 40.175 38.487 0.071 0.000 1.185 2 N HN 0.562 nan 8.380 nan 0.000 0.487 3 I N 1.590 122.208 120.570 0.079 0.000 2.647 3 I HA 0.291 4.461 4.170 0.000 0.000 0.295 3 I C -0.791 175.393 176.117 0.111 0.000 1.078 3 I CA -0.561 60.791 61.300 0.086 0.000 1.048 3 I CB 2.229 40.266 38.000 0.060 0.000 1.239 3 I HN 0.333 nan 8.210 nan 0.000 0.421 4 Q N 3.820 123.705 119.800 0.141 0.000 2.315 4 Q HA 0.686 5.026 4.340 0.000 0.000 0.273 4 Q C -1.308 174.796 176.000 0.172 0.000 1.053 4 Q CA -0.790 55.128 55.803 0.192 0.000 0.817 4 Q CB 2.999 31.901 28.738 0.273 0.000 1.326 4 Q HN 0.769 nan 8.270 nan 0.000 0.423 5 S N 1.165 116.949 115.700 0.140 0.000 2.567 5 S HA 0.858 5.328 4.470 0.000 0.000 0.270 5 S C -1.480 173.110 174.600 -0.017 0.000 1.152 5 S CA -0.736 57.458 58.200 -0.011 0.000 0.835 5 S CB 1.247 64.418 63.200 -0.048 0.000 1.115 5 S HN 0.613 nan 8.310 nan 0.000 0.459 6 F N -1.384 118.436 119.950 -0.217 0.000 2.713 6 F HA 0.893 5.420 4.527 0.000 0.000 0.311 6 F C -0.776 174.751 175.800 -0.454 0.000 1.141 6 F CA -0.503 57.239 58.000 -0.430 0.000 0.939 6 F CB 1.342 39.969 39.000 -0.620 0.000 1.325 6 F HN 0.902 nan 8.300 nan 0.000 0.453 7 S N 1.336 116.786 115.700 -0.417 0.000 2.652 7 S HA 0.721 5.191 4.470 0.000 0.000 0.273 7 S C -2.121 172.216 174.600 -0.438 0.000 1.172 7 S CA -0.403 57.612 58.200 -0.309 0.000 1.009 7 S CB 0.245 63.292 63.200 -0.254 0.000 1.094 7 S HN 0.603 nan 8.310 nan 0.000 0.471 8 F N 3.399 123.396 119.950 0.078 0.000 2.482 8 F HA 0.619 5.146 4.527 -0.000 0.000 0.331 8 F C 0.924 176.646 175.800 -0.129 0.000 1.115 8 F CA -0.756 57.191 58.000 -0.088 0.000 0.955 8 F CB 2.170 41.000 39.000 -0.283 0.000 1.136 8 F HN 0.484 nan 8.300 nan 0.000 0.452 9 K N 0.967 121.402 120.400 0.059 0.000 2.373 9 K HA 0.186 4.506 4.320 0.000 0.000 0.200 9 K C -0.589 176.047 176.600 0.061 0.000 1.054 9 K CA -0.099 56.232 56.287 0.074 0.000 1.065 9 K CB 0.311 32.850 32.500 0.065 0.000 0.886 9 K HN 0.568 nan 8.250 nan 0.000 0.546 10 N N -0.558 118.132 118.700 -0.016 0.000 2.287 10 N HA 0.372 5.112 4.740 0.000 0.000 0.289 10 N C -1.624 173.841 175.510 -0.075 0.000 1.066 10 N CA -0.550 52.529 53.050 0.049 0.000 0.841 10 N CB 0.824 39.370 38.487 0.099 0.000 1.599 10 N HN -0.241 nan 8.380 nan 0.000 0.476 11 F N 1.330 121.375 119.950 0.157 0.000 2.458 11 F HA 0.575 5.102 4.527 0.000 0.000 0.330 11 F C 0.225 176.105 175.800 0.134 0.000 1.082 11 F CA -0.566 57.509 58.000 0.125 0.000 0.995 11 F CB 1.608 40.586 39.000 -0.036 0.000 1.170 11 F HN 0.297 nan 8.300 nan 0.000 0.478 12 N N -0.167 118.766 118.700 0.390 0.000 2.455 12 N HA 0.084 4.824 4.740 0.000 0.000 0.285 12 N C 0.208 175.908 175.510 0.316 0.000 1.080 12 N CA -0.157 53.048 53.050 0.259 0.000 0.932 12 N CB 2.145 40.728 38.487 0.161 0.000 1.610 12 N HN 0.558 nan 8.380 nan 0.000 0.493 13 S N 1.896 117.736 115.700 0.234 0.000 2.400 13 S HA -0.152 4.318 4.470 0.000 0.000 0.234 13 S C -0.978 173.698 174.600 0.127 0.000 1.049 13 S CA 1.246 59.576 58.200 0.217 0.000 1.039 13 S CB -1.193 62.077 63.200 0.116 0.000 0.856 13 S HN 0.468 nan 8.310 nan 0.000 0.465 14 P HA -0.090 nan 4.420 nan 0.000 0.216 14 P C 1.350 178.544 177.300 -0.176 0.000 1.154 14 P CA 1.815 64.884 63.100 -0.051 0.000 0.865 14 P CB -0.347 31.329 31.700 -0.039 0.000 0.789 15 S N -2.555 112.925 115.700 -0.367 0.000 2.593 15 S HA 0.131 4.601 4.470 0.000 0.000 0.217 15 S C 0.280 174.322 174.600 -0.930 0.000 0.966 15 S CA 0.204 57.993 58.200 -0.685 0.000 0.914 15 S CB -0.582 62.147 63.200 -0.784 0.000 0.776 15 S HN -0.007 nan 8.310 nan 0.000 0.523 16 F N 0.589 120.496 119.950 -0.073 0.000 2.561 16 F HA 0.574 5.101 4.527 0.000 0.000 0.321 16 F C -0.060 175.741 175.800 0.002 0.000 1.065 16 F CA -1.641 56.354 58.000 -0.008 0.000 0.934 16 F CB 0.945 39.974 39.000 0.049 0.000 1.215 16 F HN -0.129 nan 8.300 nan 0.000 0.471 17 I N 3.800 124.524 120.570 0.256 0.000 2.306 17 I HA 0.276 4.446 4.170 0.000 0.000 0.288 17 I C -0.890 175.344 176.117 0.194 0.000 1.036 17 I CA -0.226 61.181 61.300 0.178 0.000 1.221 17 I CB 0.547 38.656 38.000 0.183 0.000 1.385 17 I HN 0.282 nan 8.210 nan 0.000 0.472 18 L N 7.113 128.408 121.223 0.120 0.000 2.289 18 L HA 0.501 4.841 4.340 0.000 0.000 0.285 18 L C -0.246 176.657 176.870 0.054 0.000 1.049 18 L CA -0.530 54.349 54.840 0.064 0.000 0.804 18 L CB 1.080 43.159 42.059 0.034 0.000 1.195 18 L HN 0.563 nan 8.230 nan 0.000 0.428 19 Q N 1.251 121.074 119.800 0.039 0.000 2.413 19 Q HA 0.629 4.969 4.340 0.000 0.000 0.276 19 Q C 0.374 176.377 176.000 0.004 0.000 1.099 19 Q CA -0.260 55.566 55.803 0.038 0.000 0.814 19 Q CB 2.611 31.398 28.738 0.083 0.000 1.379 19 Q HN 0.823 nan 8.270 nan 0.000 0.436 20 G N 1.843 110.645 108.800 0.004 0.000 2.574 20 G HA2 -0.303 3.657 3.960 0.000 0.000 0.286 20 G HA3 -0.303 3.657 3.960 0.000 0.000 0.286 20 G C -0.142 174.752 174.900 -0.010 0.000 1.212 20 G CA 0.297 45.395 45.100 -0.004 0.000 0.979 20 G HN 0.769 nan 8.290 nan 0.000 0.557 21 D N 1.917 122.309 120.400 -0.015 0.000 2.328 21 D HA 0.398 5.038 4.640 0.000 0.000 0.226 21 D C 1.388 177.668 176.300 -0.033 0.000 1.066 21 D CA 0.840 54.831 54.000 -0.016 0.000 0.861 21 D CB -0.261 40.536 40.800 -0.006 0.000 0.912 21 D HN 0.889 nan 8.370 nan 0.000 0.521 22 A N 0.833 123.623 122.820 -0.050 0.000 2.524 22 A HA 0.314 4.634 4.320 0.000 0.000 0.250 22 A C 0.614 178.157 177.584 -0.068 0.000 1.078 22 A CA 0.428 52.415 52.037 -0.083 0.000 0.761 22 A CB 0.280 19.216 19.000 -0.106 0.000 1.012 22 A HN 0.075 nan 8.150 nan 0.000 0.500 23 T N 1.329 115.832 114.554 -0.086 0.000 2.883 23 T HA 0.537 4.887 4.350 0.000 0.000 0.301 23 T C -1.251 173.395 174.700 -0.089 0.000 1.158 23 T CA -0.412 61.651 62.100 -0.062 0.000 1.007 23 T CB 1.264 70.109 68.868 -0.038 0.000 1.186 23 T HN 0.653 nan 8.240 nan 0.000 0.499 24 V N 3.771 123.657 119.914 -0.046 0.000 2.417 24 V HA 0.773 4.893 4.120 0.000 0.000 0.291 24 V C -0.338 175.756 176.094 0.001 0.000 1.024 24 V CA -0.535 61.744 62.300 -0.036 0.000 0.861 24 V CB 1.347 33.190 31.823 0.033 0.000 0.985 24 V HN 1.048 nan 8.190 nan 0.000 0.436 25 S N 2.300 117.999 115.700 -0.002 0.000 2.572 25 S HA 0.574 5.044 4.470 0.000 0.000 0.274 25 S C -0.060 174.559 174.600 0.032 0.000 1.150 25 S CA -0.160 58.050 58.200 0.016 0.000 0.944 25 S CB 1.825 65.026 63.200 0.000 0.000 1.071 25 S HN 0.916 nan 8.310 nan 0.000 0.479 26 S N 1.510 117.237 115.700 0.045 0.000 3.587 26 S HA -0.118 4.352 4.470 0.000 0.000 0.337 26 S C 1.435 176.085 174.600 0.084 0.000 1.119 26 S CA 1.563 59.796 58.200 0.055 0.000 0.976 26 S CB -1.585 61.639 63.200 0.040 0.000 0.922 26 S HN 2.653 nan 8.310 nan 0.000 0.503 27 G N 0.275 109.143 108.800 0.113 0.000 2.205 27 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 27 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 27 G C -0.177 174.887 174.900 0.275 0.000 0.980 27 G CA 0.912 46.121 45.100 0.182 0.000 0.632 27 G HN 1.058 nan 8.290 nan 0.000 0.533 28 K N -0.487 120.001 120.400 0.147 0.000 2.238 28 K HA 0.833 5.153 4.320 0.000 0.000 0.239 28 K C -0.749 175.734 176.600 -0.195 0.000 0.987 28 K CA -1.357 54.963 56.287 0.056 0.000 0.857 28 K CB 2.391 34.897 32.500 0.011 0.000 1.154 28 K HN 0.352 nan 8.250 nan 0.000 0.439 29 L N 1.952 122.833 121.223 -0.570 0.000 2.255 29 L HA 0.194 4.534 4.340 0.000 0.000 0.289 29 L C -0.792 175.829 176.870 -0.415 0.000 1.046 29 L CA 0.160 54.607 54.840 -0.655 0.000 0.816 29 L CB 0.765 42.101 42.059 -1.204 0.000 1.197 29 L HN 0.576 nan 8.230 nan 0.000 0.427 30 Q N 5.674 125.318 119.800 -0.260 0.000 2.430 30 Q HA 0.241 4.581 4.340 0.000 0.000 0.245 30 Q C 0.728 176.636 176.000 -0.155 0.000 1.021 30 Q CA -0.289 55.413 55.803 -0.167 0.000 0.867 30 Q CB 1.546 30.226 28.738 -0.097 0.000 1.210 30 Q HN 0.786 nan 8.270 nan 0.000 0.487 31 L N 0.987 122.115 121.223 -0.158 0.000 2.156 31 L HA -0.059 4.281 4.340 0.000 0.000 0.208 31 L C 1.151 177.981 176.870 -0.066 0.000 1.095 31 L CA 1.004 55.756 54.840 -0.147 0.000 0.770 31 L CB -0.092 41.847 42.059 -0.200 0.000 0.914 31 L HN 0.571 nan 8.230 nan 0.000 0.439 32 T N -2.988 111.575 114.554 0.014 0.000 2.912 32 T HA 0.382 4.732 4.350 0.000 0.000 0.288 32 T C -0.376 174.344 174.700 0.035 0.000 1.030 32 T CA -1.011 61.122 62.100 0.054 0.000 1.020 32 T CB 2.408 71.386 68.868 0.182 0.000 1.056 32 T HN -0.142 nan 8.240 nan 0.000 0.480 33 K N 0.848 121.265 120.400 0.028 0.000 2.518 33 K HA 0.348 4.668 4.320 0.000 0.000 0.276 33 K C -1.159 175.450 176.600 0.016 0.000 0.974 33 K CA -0.018 56.279 56.287 0.016 0.000 0.986 33 K CB -0.023 32.488 32.500 0.018 0.000 0.901 33 K HN 0.524 nan 8.250 nan 0.000 0.497 34 V N 4.963 124.880 119.914 0.005 0.000 2.655 34 V HA 0.186 4.306 4.120 0.000 0.000 0.301 34 V C -0.613 175.480 176.094 -0.002 0.000 1.082 34 V CA -0.991 61.309 62.300 -0.000 0.000 0.899 34 V CB 1.884 33.703 31.823 -0.007 0.000 1.014 34 V HN 0.810 nan 8.190 nan 0.000 0.429 35 K N 2.370 122.769 120.400 -0.002 0.000 2.380 35 K HA 0.079 4.399 4.320 0.000 0.000 0.267 35 K C 1.098 177.695 176.600 -0.004 0.000 0.990 35 K CA -0.029 56.257 56.287 -0.002 0.000 0.946 35 K CB 1.027 33.525 32.500 -0.004 0.000 0.937 35 K HN 0.827 nan 8.250 nan 0.000 0.491 36 E N 1.364 121.562 120.200 -0.003 0.000 2.187 36 E HA -0.295 4.055 4.350 0.000 0.000 0.199 36 E C 1.152 177.749 176.600 -0.004 0.000 1.004 36 E CA 1.788 58.186 56.400 -0.002 0.000 0.813 36 E CB -0.370 29.330 29.700 -0.001 0.000 0.736 36 E HN 0.606 nan 8.360 nan 0.000 0.468 37 N N 0.483 119.179 118.700 -0.005 0.000 2.550 37 N HA -0.065 4.675 4.740 0.000 0.000 0.186 37 N C 1.323 176.827 175.510 -0.009 0.000 1.110 37 N CA 1.113 54.159 53.050 -0.007 0.000 0.912 37 N CB 0.339 38.821 38.487 -0.009 0.000 0.968 37 N HN 0.402 nan 8.380 nan 0.000 0.448 38 G N 0.841 109.635 108.800 -0.010 0.000 2.195 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 38 G C 0.095 174.985 174.900 -0.017 0.000 0.990 38 G CA 0.154 45.247 45.100 -0.012 0.000 0.639 38 G HN 0.629 nan 8.290 nan 0.000 0.514 39 I N -0.210 120.350 120.570 -0.018 0.000 2.428 39 I HA 0.703 4.873 4.170 0.000 0.000 0.289 39 I C -1.848 174.258 176.117 -0.018 0.000 1.019 39 I CA -2.647 58.639 61.300 -0.024 0.000 1.351 39 I CB 0.966 38.950 38.000 -0.028 0.000 1.412 39 I HN -0.136 nan 8.210 nan 0.000 0.513 40 P HA 0.097 nan 4.420 nan 0.000 0.271 40 P C -0.511 176.792 177.300 0.005 0.000 1.233 40 P CA -0.086 63.010 63.100 -0.007 0.000 0.795 40 P CB 0.427 32.118 31.700 -0.014 0.000 0.936 41 T N 1.170 115.738 114.554 0.023 0.000 2.893 41 T HA 0.544 4.894 4.350 0.000 0.000 0.291 41 T C -2.628 172.102 174.700 0.050 0.000 1.028 41 T CA -1.631 60.486 62.100 0.029 0.000 0.995 41 T CB 1.309 70.193 68.868 0.025 0.000 1.051 41 T HN 0.212 nan 8.240 nan 0.000 0.470 42 P HA 0.370 nan 4.420 nan 0.000 0.279 42 P C -0.155 177.186 177.300 0.067 0.000 1.252 42 P CA -0.278 62.865 63.100 0.072 0.000 0.811 42 P CB 0.563 32.306 31.700 0.072 0.000 1.035 43 S N -1.849 113.898 115.700 0.078 0.000 3.635 43 S HA -0.140 4.330 4.470 0.000 0.000 0.328 43 S C 0.424 175.060 174.600 0.060 0.000 1.135 43 S CA 0.987 59.228 58.200 0.068 0.000 0.942 43 S CB -1.627 61.606 63.200 0.055 0.000 0.930 43 S HN 0.702 nan 8.310 nan 0.000 0.512 44 S N 0.008 115.749 115.700 0.068 0.000 2.616 44 S HA 0.835 5.305 4.470 0.000 0.000 0.277 44 S C -0.466 174.161 174.600 0.046 0.000 1.234 44 S CA -0.512 57.721 58.200 0.054 0.000 1.028 44 S CB 1.177 64.415 63.200 0.064 0.000 0.988 44 S HN 0.521 nan 8.310 nan 0.000 0.522 45 L N 2.901 124.137 121.223 0.022 0.000 2.543 45 L HA 0.773 5.113 4.340 0.000 0.000 0.265 45 L C -0.563 176.295 176.870 -0.020 0.000 0.945 45 L CA -0.135 54.706 54.840 0.002 0.000 0.869 45 L CB 1.621 43.688 42.059 0.013 0.000 1.294 45 L HN 0.813 nan 8.230 nan 0.000 0.405 46 G N 4.250 113.017 108.800 -0.054 0.000 2.719 46 G HA2 0.714 4.674 3.960 0.000 0.000 0.298 46 G HA3 0.714 4.674 3.960 0.000 0.000 0.298 46 G C -1.800 173.029 174.900 -0.120 0.000 1.411 46 G CA -0.681 44.374 45.100 -0.075 0.000 0.991 46 G HN 0.538 nan 8.290 nan 0.000 0.509 47 R N -0.061 120.366 120.500 -0.123 0.000 2.771 47 R HA 0.841 5.181 4.340 0.000 0.000 0.274 47 R C -1.170 174.955 176.300 -0.292 0.000 0.987 47 R CA -1.034 54.927 56.100 -0.232 0.000 0.908 47 R CB 2.682 32.932 30.300 -0.082 0.000 1.213 47 R HN 0.871 nan 8.270 nan 0.000 0.468 48 A N 2.135 124.592 122.820 -0.605 0.000 2.488 48 A HA 0.735 5.055 4.320 0.000 0.000 0.295 48 A C -1.579 175.603 177.584 -0.670 0.000 1.045 48 A CA -0.611 51.183 52.037 -0.405 0.000 0.703 48 A CB 0.950 19.787 19.000 -0.271 0.000 1.271 48 A HN 0.530 nan 8.150 nan 0.000 0.400 49 F N 0.346 120.378 119.950 0.138 0.000 2.603 49 F HA 0.551 5.078 4.527 -0.000 0.000 0.317 49 F C -0.211 175.827 175.800 0.396 0.000 1.066 49 F CA -0.818 57.306 58.000 0.206 0.000 0.941 49 F CB 1.297 40.322 39.000 0.043 0.000 1.291 49 F HN 0.622 nan 8.300 nan 0.000 0.472 50 Y N 1.325 121.884 120.300 0.432 0.000 2.511 50 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 50 Y C 1.581 177.488 175.900 0.011 0.000 1.177 50 Y CA -0.374 57.770 58.100 0.074 0.000 1.422 50 Y CB 1.196 39.520 38.460 -0.226 0.000 1.271 50 Y HN 0.647 nan 8.280 nan 0.000 0.550 51 S N 1.434 116.792 115.700 -0.570 0.000 2.547 51 S HA -0.049 4.421 4.470 0.000 0.000 0.235 51 S C 0.718 175.057 174.600 -0.437 0.000 0.980 51 S CA 0.471 58.406 58.200 -0.441 0.000 0.941 51 S CB -0.280 62.651 63.200 -0.449 0.000 0.763 51 S HN 0.475 nan 8.310 nan 0.000 0.532 52 S N 2.591 117.940 115.700 -0.586 0.000 2.449 52 S HA 0.613 5.084 4.470 0.000 0.000 0.310 52 S C -2.967 171.636 174.600 0.006 0.000 1.096 52 S CA -1.922 56.135 58.200 -0.237 0.000 1.095 52 S CB 0.814 63.903 63.200 -0.185 0.000 1.007 52 S HN 0.060 nan 8.310 nan 0.000 0.474 53 P HA 0.313 nan 4.420 nan 0.000 0.269 53 P C -1.020 176.373 177.300 0.154 0.000 1.215 53 P CA -0.253 62.888 63.100 0.068 0.000 0.780 53 P CB 0.332 32.061 31.700 0.048 0.000 0.898 54 I N 1.327 121.973 120.570 0.127 0.000 2.433 54 I HA 0.244 4.414 4.170 0.000 0.000 0.292 54 I C 0.379 176.513 176.117 0.028 0.000 1.001 54 I CA -0.385 60.987 61.300 0.120 0.000 1.119 54 I CB 1.732 39.779 38.000 0.079 0.000 1.289 54 I HN 0.255 nan 8.210 nan 0.000 0.438 55 Q N 5.399 125.172 119.800 -0.045 0.000 2.349 55 Q HA 0.268 4.608 4.340 0.000 0.000 0.254 55 Q C 0.332 176.224 176.000 -0.180 0.000 0.980 55 Q CA -0.345 55.230 55.803 -0.381 0.000 0.924 55 Q CB 0.780 29.237 28.738 -0.468 0.000 1.209 55 Q HN 0.570 nan 8.270 nan 0.000 0.445 56 I N 4.478 124.933 120.570 -0.190 0.000 2.500 56 I HA -0.057 4.113 4.170 0.000 0.000 0.252 56 I C 0.451 176.693 176.117 0.209 0.000 1.142 56 I CA 1.129 62.465 61.300 0.061 0.000 1.451 56 I CB -1.064 37.016 38.000 0.132 0.000 1.093 56 I HN 0.606 nan 8.210 nan 0.000 0.430 57 Y N -2.142 118.112 120.300 -0.077 0.000 2.750 57 Y HA 0.610 5.160 4.550 0.000 0.000 0.335 57 Y C -1.157 174.694 175.900 -0.081 0.000 1.252 57 Y CA -1.834 56.246 58.100 -0.033 0.000 1.064 57 Y CB 0.842 39.307 38.460 0.008 0.000 1.321 57 Y HN -0.104 nan 8.280 nan 0.000 0.451 58 D N 0.669 121.151 120.400 0.137 0.000 2.542 58 D HA 0.275 4.915 4.640 0.000 0.000 0.252 58 D C 0.431 176.824 176.300 0.154 0.000 1.222 58 D CA 0.245 54.268 54.000 0.038 0.000 0.895 58 D CB 2.196 43.012 40.800 0.027 0.000 1.207 58 D HN 0.986 nan 8.370 nan 0.000 0.558 59 K N 1.669 122.156 120.400 0.146 0.000 2.063 59 K HA -0.168 4.152 4.320 0.000 0.000 0.208 59 K C 1.870 178.531 176.600 0.102 0.000 1.048 59 K CA 2.257 58.643 56.287 0.166 0.000 0.928 59 K CB -1.016 31.569 32.500 0.142 0.000 0.713 59 K HN 0.558 nan 8.250 nan 0.000 0.442 60 S N 0.850 116.595 115.700 0.074 0.000 2.355 60 S HA -0.171 4.299 4.470 0.000 0.000 0.222 60 S C 2.403 177.036 174.600 0.054 0.000 1.031 60 S CA 1.882 60.115 58.200 0.057 0.000 0.993 60 S CB -0.729 62.499 63.200 0.046 0.000 0.859 60 S HN 0.836 nan 8.310 nan 0.000 0.453 61 T N -2.186 112.403 114.554 0.058 0.000 3.057 61 T HA 0.438 4.788 4.350 0.000 0.000 0.254 61 T C 1.616 176.351 174.700 0.059 0.000 1.094 61 T CA 0.752 62.884 62.100 0.053 0.000 1.088 61 T CB -0.310 68.587 68.868 0.049 0.000 0.934 61 T HN 1.026 nan 8.240 nan 0.000 0.497 62 G N 1.367 110.215 108.800 0.079 0.000 2.143 62 G HA2 -0.032 3.928 3.960 0.000 0.000 0.248 62 G HA3 -0.032 3.928 3.960 0.000 0.000 0.248 62 G C 0.222 175.173 174.900 0.085 0.000 0.991 62 G CA -0.017 45.131 45.100 0.080 0.000 0.689 62 G HN 1.200 nan 8.290 nan 0.000 0.522 63 A N -0.634 122.244 122.820 0.098 0.000 2.327 63 A HA 0.787 5.107 4.320 0.000 0.000 0.283 63 A C 0.193 177.866 177.584 0.149 0.000 1.127 63 A CA 0.077 52.173 52.037 0.099 0.000 0.810 63 A CB 1.470 20.519 19.000 0.082 0.000 1.066 63 A HN 1.183 nan 8.150 nan 0.000 0.492 64 V N 1.563 121.564 119.914 0.146 0.000 2.540 64 V HA 0.618 4.738 4.120 0.000 0.000 0.302 64 V C 0.641 176.864 176.094 0.214 0.000 1.035 64 V CA -0.447 61.976 62.300 0.205 0.000 0.873 64 V CB 1.368 33.300 31.823 0.182 0.000 0.992 64 V HN 1.226 nan 8.190 nan 0.000 0.428 65 A N 3.369 126.353 122.820 0.273 0.000 2.351 65 A HA 0.707 5.027 4.320 0.000 0.000 0.257 65 A C 0.330 178.136 177.584 0.370 0.000 1.087 65 A CA -0.097 52.114 52.037 0.290 0.000 0.798 65 A CB 0.547 19.735 19.000 0.313 0.000 1.033 65 A HN 0.740 nan 8.150 nan 0.000 0.488 66 S N 1.489 117.334 115.700 0.242 0.000 2.501 66 S HA 0.781 5.251 4.470 0.000 0.000 0.301 66 S C -0.779 173.906 174.600 0.141 0.000 1.096 66 S CA -0.441 57.814 58.200 0.092 0.000 1.063 66 S CB 0.616 63.793 63.200 -0.039 0.000 1.042 66 S HN 0.743 nan 8.310 nan 0.000 0.494 67 W N 0.396 121.700 121.300 0.007 0.000 2.988 67 W HA 0.830 5.490 4.660 0.000 0.000 0.355 67 W C -1.423 174.927 176.519 -0.281 0.000 1.233 67 W CA -1.270 55.959 57.345 -0.194 0.000 1.176 67 W CB 0.979 30.349 29.460 -0.149 0.000 1.477 67 W HN 0.784 nan 8.180 nan 0.000 0.582 68 A N 0.843 123.560 122.820 -0.171 0.000 2.604 68 A HA 0.725 5.045 4.320 0.000 0.000 0.295 68 A C -1.517 175.911 177.584 -0.261 0.000 1.067 68 A CA -0.436 51.418 52.037 -0.306 0.000 0.683 68 A CB 1.817 20.358 19.000 -0.765 0.000 1.281 68 A HN 0.744 nan 8.150 nan 0.000 0.407 69 T N -0.014 114.547 114.554 0.012 0.000 2.894 69 T HA 0.782 5.132 4.350 0.000 0.000 0.309 69 T C -1.099 173.783 174.700 0.303 0.000 1.208 69 T CA 0.349 62.604 62.100 0.259 0.000 1.016 69 T CB 1.344 70.443 68.868 0.385 0.000 1.192 69 T HN 2.194 nan 8.240 nan 0.000 0.491 70 S N 2.549 118.550 115.700 0.502 0.000 2.533 70 S HA 0.911 5.381 4.470 0.000 0.000 0.271 70 S C -1.305 173.647 174.600 0.587 0.000 1.143 70 S CA -0.834 57.564 58.200 0.330 0.000 0.891 70 S CB 1.345 64.694 63.200 0.249 0.000 1.105 70 S HN 0.999 nan 8.310 nan 0.000 0.468 71 F N -1.673 118.426 119.950 0.249 0.000 2.741 71 F HA 0.826 5.354 4.527 0.000 0.000 0.313 71 F C -1.047 174.793 175.800 0.066 0.000 1.153 71 F CA -0.910 57.241 58.000 0.252 0.000 0.931 71 F CB 1.164 40.332 39.000 0.281 0.000 1.335 71 F HN 0.485 nan 8.300 nan 0.000 0.460 72 T N 2.280 116.982 114.554 0.247 0.000 2.809 72 T HA 0.643 4.993 4.350 0.000 0.000 0.284 72 T C -0.699 174.049 174.700 0.080 0.000 0.992 72 T CA -0.611 61.535 62.100 0.076 0.000 0.957 72 T CB 1.275 70.197 68.868 0.090 0.000 0.942 72 T HN 0.865 nan 8.240 nan 0.000 0.439 73 V N 0.932 120.848 119.914 0.004 0.000 2.919 73 V HA 0.785 4.905 4.120 0.000 0.000 0.316 73 V C -0.516 175.580 176.094 0.004 0.000 1.077 73 V CA -1.041 61.246 62.300 -0.022 0.000 0.977 73 V CB 2.119 33.915 31.823 -0.045 0.000 1.039 73 V HN 0.720 nan 8.190 nan 0.000 0.441 74 K N 2.720 123.125 120.400 0.008 0.000 2.578 74 K HA 0.613 4.933 4.320 0.000 0.000 0.250 74 K C -1.784 174.833 176.600 0.028 0.000 0.955 74 K CA -0.552 55.759 56.287 0.039 0.000 0.825 74 K CB 1.790 34.307 32.500 0.028 0.000 1.151 74 K HN 0.843 nan 8.250 nan 0.000 0.432 75 I N 2.380 122.988 120.570 0.063 0.000 2.378 75 I HA 0.260 4.430 4.170 0.000 0.000 0.291 75 I C -0.371 175.793 176.117 0.077 0.000 0.992 75 I CA -0.495 60.823 61.300 0.030 0.000 1.154 75 I CB 2.033 40.073 38.000 0.067 0.000 1.315 75 I HN 0.412 nan 8.210 nan 0.000 0.448 76 S N 4.291 120.025 115.700 0.055 0.000 2.536 76 S HA 0.827 5.297 4.470 0.000 0.000 0.287 76 S C -0.727 173.912 174.600 0.064 0.000 1.101 76 S CA -0.651 57.606 58.200 0.094 0.000 0.950 76 S CB 2.127 65.344 63.200 0.028 0.000 1.056 76 S HN 0.693 nan 8.310 nan 0.000 0.481 77 A N 3.397 126.228 122.820 0.018 0.000 2.371 77 A HA 0.886 5.206 4.320 0.000 0.000 0.311 77 A C -2.912 174.553 177.584 -0.198 0.000 1.068 77 A CA -1.846 50.069 52.037 -0.203 0.000 0.744 77 A CB 0.408 18.988 19.000 -0.700 0.000 1.239 77 A HN 0.521 nan 8.150 nan 0.000 0.435 78 P HA 0.254 nan 4.420 nan 0.000 0.273 78 P C 1.157 178.362 177.300 -0.157 0.000 1.250 78 P CA -0.265 62.757 63.100 -0.131 0.000 0.793 78 P CB 0.557 32.195 31.700 -0.104 0.000 1.011 79 S N 0.229 115.860 115.700 -0.114 0.000 2.380 79 S HA -0.211 4.259 4.470 0.000 0.000 0.229 79 S C 1.563 176.084 174.600 -0.131 0.000 1.050 79 S CA 2.335 60.470 58.200 -0.108 0.000 1.100 79 S CB -1.050 62.105 63.200 -0.076 0.000 0.984 79 S HN 0.694 nan 8.310 nan 0.000 0.434 80 K N 0.367 120.692 120.400 -0.124 0.000 3.129 80 K HA 0.750 5.070 4.320 0.000 0.000 0.241 80 K C -0.300 176.194 176.600 -0.176 0.000 1.239 80 K CA 0.331 56.538 56.287 -0.132 0.000 1.239 80 K CB -0.219 32.222 32.500 -0.098 0.000 1.347 80 K HN 0.542 nan 8.250 nan 0.000 0.435 81 A N -0.663 122.015 122.820 -0.237 0.000 2.594 81 A HA 0.832 5.152 4.320 0.000 0.000 0.291 81 A C -0.659 176.670 177.584 -0.426 0.000 1.105 81 A CA -0.456 51.397 52.037 -0.308 0.000 0.694 81 A CB 1.558 20.404 19.000 -0.256 0.000 1.291 81 A HN 0.281 nan 8.150 nan 0.000 0.410 82 S N -0.372 115.028 115.700 -0.500 0.000 2.537 82 S HA 0.731 5.201 4.470 0.000 0.000 0.301 82 S C -0.830 173.575 174.600 -0.325 0.000 1.092 82 S CA -0.379 57.524 58.200 -0.494 0.000 1.048 82 S CB 0.170 63.011 63.200 -0.599 0.000 1.053 82 S HN 0.400 nan 8.310 nan 0.000 0.501 83 F N 2.391 122.317 119.950 -0.040 0.000 2.529 83 F HA 0.498 5.025 4.527 0.000 0.000 0.365 83 F C 0.887 176.772 175.800 0.142 0.000 1.102 83 F CA 0.239 58.255 58.000 0.026 0.000 1.271 83 F CB 0.360 39.354 39.000 -0.011 0.000 1.120 83 F HN 0.629 nan 8.300 nan 0.000 0.579 84 A N 2.740 125.777 122.820 0.361 0.000 2.594 84 A HA 0.350 4.670 4.320 0.000 0.000 0.301 84 A C -0.320 177.447 177.584 0.305 0.000 1.022 84 A CA -0.707 51.517 52.037 0.310 0.000 0.738 84 A CB 0.874 20.070 19.000 0.328 0.000 1.263 84 A HN 0.640 nan 8.150 nan 0.000 0.409 85 D N 0.125 120.709 120.400 0.308 0.000 2.454 85 D HA 0.425 5.065 4.640 0.000 0.000 0.219 85 D C 0.800 177.248 176.300 0.247 0.000 1.081 85 D CA 1.723 55.867 54.000 0.240 0.000 0.867 85 D CB 1.333 42.243 40.800 0.184 0.000 1.054 85 D HN 1.619 nan 8.370 nan 0.000 0.500 86 G N 0.831 109.823 108.800 0.319 0.000 2.361 86 G HA2 0.092 4.052 3.960 0.000 0.000 0.331 86 G HA3 0.092 4.052 3.960 0.000 0.000 0.331 86 G C -1.794 173.178 174.900 0.119 0.000 1.324 86 G CA -0.582 44.707 45.100 0.315 0.000 0.984 86 G HN 0.117 nan 8.290 nan 0.000 0.586 87 I N -0.007 120.684 120.570 0.201 0.000 2.647 87 I HA 0.824 4.994 4.170 0.000 0.000 0.295 87 I C -0.128 176.165 176.117 0.293 0.000 1.078 87 I CA -0.870 60.491 61.300 0.101 0.000 1.048 87 I CB 1.868 39.935 38.000 0.112 0.000 1.239 87 I HN 1.568 nan 8.210 nan 0.000 0.421 88 A N 5.830 128.778 122.820 0.213 0.000 2.435 88 A HA 0.661 4.981 4.320 0.000 0.000 0.304 88 A C -1.696 176.054 177.584 0.277 0.000 1.064 88 A CA -0.446 51.762 52.037 0.286 0.000 0.727 88 A CB 1.263 20.355 19.000 0.153 0.000 1.284 88 A HN 0.642 nan 8.150 nan 0.000 0.415 89 F N 2.151 122.251 119.950 0.250 0.000 2.410 89 F HA 0.694 5.221 4.527 -0.000 0.000 0.349 89 F C 0.162 175.984 175.800 0.038 0.000 1.117 89 F CA -0.297 57.729 58.000 0.043 0.000 1.104 89 F CB 0.955 40.094 39.000 0.233 0.000 1.122 89 F HN 0.820 nan 8.300 nan 0.000 0.483 90 A N 5.811 128.121 122.820 -0.850 0.000 2.469 90 A HA 0.818 5.138 4.320 0.000 0.000 0.299 90 A C -2.007 175.238 177.584 -0.566 0.000 1.098 90 A CA -0.754 50.980 52.037 -0.505 0.000 0.737 90 A CB 1.439 20.299 19.000 -0.234 0.000 1.312 90 A HN 0.712 nan 8.150 nan 0.000 0.414 91 L N 1.722 122.764 121.223 -0.302 0.000 2.353 91 L HA 0.522 4.862 4.340 0.000 0.000 0.270 91 L C 0.002 176.768 176.870 -0.174 0.000 1.003 91 L CA -0.315 54.381 54.840 -0.241 0.000 0.862 91 L CB 1.382 43.334 42.059 -0.178 0.000 1.221 91 L HN 0.680 nan 8.230 nan 0.000 0.430 92 V N 1.373 121.160 119.914 -0.213 0.000 2.994 92 V HA 0.809 4.929 4.120 0.000 0.000 0.318 92 V C -2.567 173.384 176.094 -0.238 0.000 1.085 92 V CA -2.777 59.378 62.300 -0.241 0.000 0.998 92 V CB 1.638 33.266 31.823 -0.326 0.000 1.063 92 V HN 0.381 nan 8.190 nan 0.000 0.447 93 P HA 0.203 nan 4.420 nan 0.000 0.269 93 P C 1.082 178.256 177.300 -0.211 0.000 1.209 93 P CA 0.001 63.009 63.100 -0.154 0.000 0.776 93 P CB 0.791 32.418 31.700 -0.122 0.000 0.876 94 V N 3.135 122.951 119.914 -0.162 0.000 2.250 94 V HA -0.263 3.857 4.120 0.000 0.000 0.250 94 V C 2.474 178.443 176.094 -0.207 0.000 1.060 94 V CA 2.832 65.020 62.300 -0.186 0.000 1.030 94 V CB -1.752 29.994 31.823 -0.128 0.000 0.643 94 V HN 0.855 nan 8.190 nan 0.000 0.445 95 G N -1.341 107.361 108.800 -0.164 0.000 2.448 95 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 95 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 95 G C 0.892 175.690 174.900 -0.169 0.000 1.135 95 G CA 0.726 45.737 45.100 -0.149 0.000 0.784 95 G HN 0.495 nan 8.290 nan 0.000 0.543 96 S N 0.279 115.860 115.700 -0.198 0.000 4.039 96 S HA -0.143 4.327 4.470 0.000 0.000 0.484 96 S C 0.192 174.690 174.600 -0.171 0.000 1.094 96 S CA 0.446 58.522 58.200 -0.206 0.000 0.867 96 S CB 0.063 63.087 63.200 -0.292 0.000 0.695 96 S HN 0.510 nan 8.310 nan 0.000 0.468 97 E N 4.708 124.838 120.200 -0.116 0.000 2.212 97 E HA 0.607 4.957 4.350 0.000 0.000 0.270 97 E C -2.366 174.198 176.600 -0.060 0.000 0.956 97 E CA -2.065 54.292 56.400 -0.073 0.000 0.825 97 E CB 0.843 30.506 29.700 -0.061 0.000 1.167 97 E HN 0.348 nan 8.360 nan 0.000 0.400 98 P HA 0.044 nan 4.420 nan 0.000 0.269 98 P C -0.486 176.786 177.300 -0.047 0.000 1.211 98 P CA 0.271 63.358 63.100 -0.023 0.000 0.781 98 P CB 0.610 32.307 31.700 -0.004 0.000 0.877 99 R N 0.742 121.210 120.500 -0.054 0.000 3.139 99 R HA 0.451 4.791 4.340 0.000 0.000 0.218 99 R C 0.373 176.648 176.300 -0.041 0.000 1.637 99 R CA -1.031 55.029 56.100 -0.066 0.000 0.971 99 R CB 0.408 30.651 30.300 -0.096 0.000 2.211 99 R HN 0.390 nan 8.270 nan 0.000 0.535 100 R N 1.884 122.343 120.500 -0.068 0.000 2.679 100 R HA -0.013 4.327 4.340 0.000 0.000 0.268 100 R C 0.478 176.843 176.300 0.108 0.000 1.044 100 R CA 0.277 56.350 56.100 -0.045 0.000 1.105 100 R CB -0.015 30.103 30.300 -0.304 0.000 0.989 100 R HN 0.714 nan 8.270 nan 0.000 0.447 101 N N 0.094 118.870 118.700 0.127 0.000 2.460 101 N HA 0.390 5.130 4.740 0.000 0.000 0.296 101 N C 0.776 176.427 175.510 0.235 0.000 1.319 101 N CA -0.556 52.585 53.050 0.151 0.000 0.945 101 N CB 0.179 38.724 38.487 0.098 0.000 1.096 101 N HN 0.467 nan 8.380 nan 0.000 0.538 102 G N -0.645 108.259 108.800 0.174 0.000 2.611 102 G HA2 -0.370 3.590 3.960 0.000 0.000 0.301 102 G HA3 -0.370 3.590 3.960 0.000 0.000 0.301 102 G C 0.830 175.837 174.900 0.177 0.000 1.233 102 G CA 0.387 45.590 45.100 0.172 0.000 0.993 102 G HN 1.003 nan 8.290 nan 0.000 0.553 103 G N -1.180 107.714 108.800 0.157 0.000 2.708 103 G HA2 0.199 4.159 3.960 0.000 0.000 0.210 103 G HA3 0.199 4.159 3.960 0.000 0.000 0.210 103 G C 1.178 176.097 174.900 0.031 0.000 1.141 103 G CA 1.500 46.685 45.100 0.143 0.000 0.788 103 G HN 0.588 nan 8.290 nan 0.000 0.531 104 Y N -0.503 119.911 120.300 0.190 0.000 2.482 104 Y HA 0.324 4.874 4.550 0.000 0.000 0.270 104 Y C 1.675 177.646 175.900 0.117 0.000 1.152 104 Y CA -0.544 57.622 58.100 0.109 0.000 1.292 104 Y CB 0.187 38.687 38.460 0.067 0.000 1.070 104 Y HN 0.024 nan 8.280 nan 0.000 0.528 105 L N -0.440 120.906 121.223 0.205 0.000 4.367 105 L HA -0.377 3.963 4.340 0.000 0.000 0.424 105 L C 1.488 178.398 176.870 0.066 0.000 1.152 105 L CA 0.835 55.747 54.840 0.121 0.000 0.974 105 L CB -2.055 40.078 42.059 0.123 0.000 2.012 105 L HN 0.489 nan 8.230 nan 0.000 0.922 106 G N -1.166 107.685 108.800 0.085 0.000 2.184 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 106 G C 0.537 175.406 174.900 -0.052 0.000 0.975 106 G CA 0.746 45.857 45.100 0.019 0.000 0.642 106 G HN 1.012 nan 8.290 nan 0.000 0.536 107 V N -4.333 115.518 119.914 -0.105 0.000 3.604 107 V HA 0.761 4.881 4.120 0.000 0.000 0.277 107 V C 0.634 176.321 176.094 -0.677 0.000 1.399 107 V CA 0.136 62.196 62.300 -0.401 0.000 1.034 107 V CB -0.291 31.199 31.823 -0.556 0.000 0.824 107 V HN 0.297 nan 8.190 nan 0.000 0.439 108 F N 0.046 120.008 119.950 0.019 0.000 2.650 108 F HA 0.709 5.236 4.527 0.000 0.000 0.320 108 F C 0.693 176.434 175.800 -0.097 0.000 1.091 108 F CA -0.922 57.069 58.000 -0.016 0.000 0.962 108 F CB 1.615 40.619 39.000 0.007 0.000 1.363 108 F HN -0.255 nan 8.300 nan 0.000 0.482 109 D N -0.702 119.726 120.400 0.047 0.000 2.479 109 D HA 0.128 4.768 4.640 0.000 0.000 0.221 109 D C 0.109 176.207 176.300 -0.338 0.000 1.104 109 D CA 0.736 54.582 54.000 -0.256 0.000 0.849 109 D CB 1.045 41.754 40.800 -0.152 0.000 1.072 109 D HN 0.367 nan 8.370 nan 0.000 0.502 110 S N 0.105 115.766 115.700 -0.066 0.000 2.643 110 S HA 0.196 4.666 4.470 0.000 0.000 0.270 110 S C -0.955 173.606 174.600 -0.065 0.000 1.166 110 S CA -0.646 57.561 58.200 0.011 0.000 0.815 110 S CB 1.593 64.780 63.200 -0.022 0.000 1.139 110 S HN -0.083 nan 8.310 nan 0.000 0.472 111 D N 0.668 121.010 120.400 -0.098 0.000 2.342 111 D HA 0.168 4.808 4.640 0.000 0.000 0.221 111 D C 0.101 176.364 176.300 -0.062 0.000 1.101 111 D CA 0.032 53.910 54.000 -0.203 0.000 0.837 111 D CB 0.034 40.758 40.800 -0.126 0.000 0.938 111 D HN 0.274 nan 8.370 nan 0.000 0.508 112 V N 1.685 121.584 119.914 -0.024 0.000 2.394 112 V HA 0.141 4.261 4.120 0.000 0.000 0.282 112 V C -0.330 175.780 176.094 0.028 0.000 1.031 112 V CA -1.241 61.075 62.300 0.027 0.000 0.881 112 V CB 0.885 32.730 31.823 0.038 0.000 0.982 112 V HN 0.099 nan 8.190 nan 0.000 0.451 113 Y N 4.969 125.240 120.300 -0.048 0.000 2.810 113 Y HA 0.099 4.649 4.550 0.000 0.000 0.332 113 Y C 0.472 176.362 175.900 -0.016 0.000 1.243 113 Y CA 0.784 58.859 58.100 -0.043 0.000 1.537 113 Y CB 0.241 38.683 38.460 -0.029 0.000 1.265 113 Y HN 0.763 nan 8.280 nan 0.000 0.572 114 N N 5.202 123.516 118.700 -0.644 0.000 2.640 114 N HA 0.061 4.801 4.740 0.000 0.000 0.262 114 N C 0.120 175.260 175.510 -0.617 0.000 1.174 114 N CA -0.427 52.352 53.050 -0.453 0.000 0.791 114 N CB 0.251 38.621 38.487 -0.195 0.000 1.279 114 N HN 0.834 nan 8.380 nan 0.000 0.535 115 N N 1.334 119.619 118.700 -0.692 0.000 2.132 115 N HA -0.225 4.515 4.740 0.000 0.000 0.191 115 N C 1.341 176.751 175.510 -0.165 0.000 1.015 115 N CA 2.215 55.040 53.050 -0.375 0.000 0.864 115 N CB 0.164 38.633 38.487 -0.030 0.000 1.006 115 N HN 0.509 nan 8.380 nan 0.000 0.430 116 S N -1.286 114.337 115.700 -0.127 0.000 2.547 116 S HA 0.051 4.521 4.470 0.000 0.000 0.235 116 S C 1.781 176.339 174.600 -0.069 0.000 0.980 116 S CA 0.599 58.757 58.200 -0.071 0.000 0.941 116 S CB -0.394 62.774 63.200 -0.053 0.000 0.763 116 S HN 0.445 nan 8.310 nan 0.000 0.532 117 A N 0.765 123.533 122.820 -0.086 0.000 2.067 117 A HA 0.104 4.424 4.320 0.000 0.000 0.217 117 A C 1.183 178.740 177.584 -0.044 0.000 1.156 117 A CA 0.575 52.583 52.037 -0.049 0.000 0.683 117 A CB -0.469 18.542 19.000 0.018 0.000 0.808 117 A HN 0.527 nan 8.150 nan 0.000 0.455 118 Q N 0.148 119.929 119.800 -0.032 0.000 2.423 118 Q HA -0.156 4.184 4.340 0.000 0.000 0.332 118 Q C -0.823 175.167 176.000 -0.016 0.000 1.355 118 Q CA 1.443 57.241 55.803 -0.009 0.000 0.947 118 Q CB -2.435 26.295 28.738 -0.014 0.000 1.189 118 Q HN 0.574 nan 8.270 nan 0.000 0.418 119 T N -0.673 113.894 114.554 0.022 0.000 2.916 119 T HA 0.639 4.989 4.350 0.000 0.000 0.298 119 T C -0.361 174.427 174.700 0.147 0.000 1.031 119 T CA -0.517 61.574 62.100 -0.015 0.000 0.993 119 T CB 2.552 71.277 68.868 -0.238 0.000 1.045 119 T HN 0.036 nan 8.240 nan 0.000 0.454 120 V N 1.928 121.907 119.914 0.108 0.000 2.656 120 V HA 0.946 5.066 4.120 0.000 0.000 0.307 120 V C -0.393 175.809 176.094 0.180 0.000 1.051 120 V CA -0.609 61.814 62.300 0.206 0.000 0.893 120 V CB 1.685 33.614 31.823 0.175 0.000 0.999 120 V HN 1.163 nan 8.190 nan 0.000 0.426 121 A N 3.731 126.714 122.820 0.272 0.000 2.587 121 A HA 0.921 5.241 4.320 0.000 0.000 0.293 121 A C -1.578 176.158 177.584 0.254 0.000 1.087 121 A CA -0.589 51.586 52.037 0.231 0.000 0.692 121 A CB 2.243 21.371 19.000 0.212 0.000 1.291 121 A HN 0.651 nan 8.150 nan 0.000 0.407 122 V N 2.158 122.238 119.914 0.277 0.000 2.407 122 V HA 0.416 4.536 4.120 0.000 0.000 0.291 122 V C -0.230 175.862 176.094 -0.003 0.000 1.018 122 V CA -0.358 62.037 62.300 0.158 0.000 0.842 122 V CB 1.181 33.180 31.823 0.293 0.000 0.996 122 V HN 1.019 nan 8.190 nan 0.000 0.426 123 E N 4.106 124.178 120.200 -0.214 0.000 2.227 123 E HA 0.695 5.045 4.350 0.000 0.000 0.268 123 E C -1.507 174.601 176.600 -0.820 0.000 0.990 123 E CA -0.748 55.489 56.400 -0.272 0.000 0.856 123 E CB 1.728 31.402 29.700 -0.043 0.000 1.159 123 E HN 0.412 nan 8.360 nan 0.000 0.401 124 F N 0.979 120.942 119.950 0.022 0.000 2.564 124 F HA 0.205 4.732 4.527 0.000 0.000 0.361 124 F C -0.376 175.526 175.800 0.170 0.000 1.161 124 F CA -0.981 56.991 58.000 -0.047 0.000 1.198 124 F CB 1.029 39.916 39.000 -0.188 0.000 1.424 124 F HN 0.414 nan 8.300 nan 0.000 0.517 125 D N 1.610 122.031 120.400 0.036 0.000 2.338 125 D HA 0.066 4.706 4.640 0.000 0.000 0.255 125 D C 1.199 177.537 176.300 0.062 0.000 1.237 125 D CA 0.312 54.282 54.000 -0.050 0.000 0.883 125 D CB 1.249 41.733 40.800 -0.527 0.000 1.087 125 D HN 0.535 nan 8.370 nan 0.000 0.485 126 T N 1.194 115.836 114.554 0.147 0.000 3.086 126 T HA 0.220 4.570 4.350 0.000 0.000 0.250 126 T C 0.523 175.295 174.700 0.120 0.000 1.074 126 T CA -0.438 61.701 62.100 0.064 0.000 0.988 126 T CB 0.145 69.051 68.868 0.063 0.000 0.988 126 T HN 0.204 nan 8.240 nan 0.000 0.530 127 L N 0.826 122.138 121.223 0.150 0.000 2.476 127 L HA 0.628 4.968 4.340 0.000 0.000 0.269 127 L C -0.626 176.322 176.870 0.130 0.000 0.965 127 L CA -0.501 54.428 54.840 0.148 0.000 0.845 127 L CB 2.392 44.541 42.059 0.150 0.000 1.259 127 L HN -0.006 nan 8.230 nan 0.000 0.403 128 S N 3.340 119.096 115.700 0.094 0.000 2.455 128 S HA 0.377 4.847 4.470 0.000 0.000 0.278 128 S C -0.270 174.254 174.600 -0.126 0.000 1.216 128 S CA -0.254 57.965 58.200 0.032 0.000 1.055 128 S CB -0.312 62.893 63.200 0.008 0.000 0.939 128 S HN 0.716 nan 8.310 nan 0.000 0.494 129 N N 2.800 121.324 118.700 -0.292 0.000 2.439 129 N HA 0.172 4.912 4.740 0.000 0.000 0.249 129 N C 1.132 176.227 175.510 -0.692 0.000 1.003 129 N CA -0.410 52.270 53.050 -0.616 0.000 0.942 129 N CB 1.388 39.198 38.487 -1.128 0.000 1.115 129 N HN 0.527 nan 8.380 nan 0.000 0.505 130 S N 1.119 116.553 115.700 -0.443 0.000 2.389 130 S HA -0.261 4.209 4.470 0.000 0.000 0.231 130 S C 2.102 176.497 174.600 -0.341 0.000 1.052 130 S CA 1.397 59.408 58.200 -0.315 0.000 1.053 130 S CB -0.797 62.277 63.200 -0.209 0.000 0.886 130 S HN 0.722 nan 8.310 nan 0.000 0.456 131 G N 0.578 109.088 108.800 -0.484 0.000 2.462 131 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 131 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 131 G C 0.984 175.841 174.900 -0.072 0.000 1.121 131 G CA 0.984 45.922 45.100 -0.269 0.000 0.758 131 G HN 0.922 nan 8.290 nan 0.000 0.559 132 W N -1.590 119.688 121.300 -0.037 0.000 1.583 132 W HA 0.460 5.120 4.660 0.000 0.000 0.214 132 W C -0.967 175.521 176.519 -0.052 0.000 0.808 132 W CA -0.969 56.353 57.345 -0.039 0.000 0.964 132 W CB 0.243 29.679 29.460 -0.040 0.000 0.909 132 W HN -0.243 nan 8.180 nan 0.000 0.503 133 D N 2.771 123.044 120.400 -0.212 0.000 2.253 133 D HA 0.372 5.012 4.640 0.000 0.000 0.249 133 D C -1.997 174.195 176.300 -0.180 0.000 1.049 133 D CA -1.444 52.493 54.000 -0.106 0.000 0.929 133 D CB 1.330 42.063 40.800 -0.111 0.000 1.176 133 D HN -0.225 nan 8.370 nan 0.000 0.437 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.810 178.005 177.300 -0.175 0.000 1.256 134 P CA -0.366 62.590 63.100 -0.239 0.000 0.795 134 P CB 0.596 32.106 31.700 -0.316 0.000 1.038 135 S N -0.537 115.107 115.700 -0.094 0.000 2.374 135 S HA -0.123 4.347 4.470 0.000 0.000 0.227 135 S C 1.109 175.703 174.600 -0.010 0.000 1.037 135 S CA 1.318 59.490 58.200 -0.047 0.000 1.024 135 S CB -0.606 62.579 63.200 -0.025 0.000 0.861 135 S HN 0.454 nan 8.310 nan 0.000 0.456 136 M N -0.694 118.917 119.600 0.018 0.000 2.758 136 M HA 0.549 5.030 4.480 0.000 0.000 0.281 136 M C -0.436 175.990 176.300 0.211 0.000 1.082 136 M CA -0.930 54.415 55.300 0.075 0.000 0.866 136 M CB 0.408 33.038 32.600 0.050 0.000 1.662 136 M HN -0.342 nan 8.290 nan 0.000 0.515 137 K N 1.854 122.332 120.400 0.130 0.000 2.401 137 K HA 0.170 4.490 4.320 0.000 0.000 0.278 137 K C -0.768 176.015 176.600 0.304 0.000 1.018 137 K CA 0.272 56.629 56.287 0.117 0.000 0.981 137 K CB 0.142 32.489 32.500 -0.255 0.000 0.933 137 K HN 0.650 nan 8.250 nan 0.000 0.477 138 H N 0.655 119.879 119.070 0.257 0.000 2.966 138 H HA 0.462 5.018 4.556 0.000 0.000 0.330 138 H C -0.916 174.554 175.328 0.236 0.000 1.292 138 H CA -1.051 55.153 56.048 0.260 0.000 1.127 138 H CB 0.772 30.615 29.762 0.135 0.000 1.863 138 H HN 0.327 nan 8.280 nan 0.000 0.543 139 I N 0.535 121.159 120.570 0.089 0.000 2.404 139 I HA 0.598 4.768 4.170 0.000 0.000 0.293 139 I C 0.266 176.345 176.117 -0.064 0.000 0.992 139 I CA -0.481 60.685 61.300 -0.223 0.000 1.149 139 I CB 2.040 39.885 38.000 -0.259 0.000 1.315 139 I HN 0.816 nan 8.210 nan 0.000 0.446 140 G N 5.827 114.543 108.800 -0.140 0.000 2.690 140 G HA2 0.721 4.681 3.960 0.000 0.000 0.293 140 G HA3 0.721 4.681 3.960 0.000 0.000 0.293 140 G C -1.333 173.557 174.900 -0.017 0.000 1.399 140 G CA -0.526 44.581 45.100 0.013 0.000 0.890 140 G HN 0.435 nan 8.290 nan 0.000 0.485 141 I N 1.729 122.322 120.570 0.039 0.000 2.328 141 I HA 0.247 4.417 4.170 0.000 0.000 0.287 141 I C -0.966 175.195 176.117 0.074 0.000 1.012 141 I CA -0.699 60.645 61.300 0.073 0.000 1.195 141 I CB 1.592 39.644 38.000 0.087 0.000 1.350 141 I HN 0.207 nan 8.210 nan 0.000 0.464 142 D N 6.758 127.217 120.400 0.099 0.000 2.233 142 D HA 0.340 4.980 4.640 0.000 0.000 0.240 142 D C -0.422 175.947 176.300 0.114 0.000 1.074 142 D CA -0.205 53.816 54.000 0.036 0.000 0.838 142 D CB 2.580 43.385 40.800 0.008 0.000 1.124 142 D HN 0.048 nan 8.370 nan 0.000 0.475 143 V N 3.839 123.784 119.914 0.052 0.000 2.276 143 V HA 0.200 4.320 4.120 0.000 0.000 0.268 143 V C 0.214 176.399 176.094 0.150 0.000 1.032 143 V CA -0.795 61.599 62.300 0.157 0.000 0.810 143 V CB 0.070 31.998 31.823 0.175 0.000 1.060 143 V HN 0.562 nan 8.190 nan 0.000 0.446 144 N N 1.820 120.619 118.700 0.166 0.000 2.776 144 N HA -0.169 4.571 4.740 0.000 0.000 0.249 144 N C -0.054 175.319 175.510 -0.227 0.000 1.111 144 N CA 1.506 54.594 53.050 0.064 0.000 0.711 144 N CB -0.700 37.647 38.487 -0.234 0.000 1.065 144 N HN 0.935 nan 8.380 nan 0.000 0.556 145 S N -1.019 114.232 115.700 -0.749 0.000 2.608 145 S HA 0.372 4.842 4.470 0.000 0.000 0.285 145 S C 0.217 174.084 174.600 -1.222 0.000 1.108 145 S CA -0.678 57.060 58.200 -0.770 0.000 0.858 145 S CB 0.611 63.645 63.200 -0.276 0.000 1.077 145 S HN 0.012 nan 8.310 nan 0.000 0.450 146 I N 2.598 122.598 120.570 -0.950 0.000 3.291 146 I HA 0.292 4.462 4.170 0.000 0.000 0.279 146 I C 0.933 176.699 176.117 -0.584 0.000 1.294 146 I CA 0.858 61.691 61.300 -0.779 0.000 1.428 146 I CB -0.252 37.274 38.000 -0.790 0.000 1.070 146 I HN 0.584 nan 8.210 nan 0.000 0.478 147 K N 1.604 121.743 120.400 -0.435 0.000 2.231 147 K HA 0.203 4.523 4.320 0.000 0.000 0.275 147 K C -0.139 176.415 176.600 -0.076 0.000 1.105 147 K CA -0.181 56.023 56.287 -0.140 0.000 0.931 147 K CB 0.354 32.831 32.500 -0.038 0.000 1.296 147 K HN 0.154 nan 8.250 nan 0.000 0.446 148 S N 3.807 119.505 115.700 -0.002 0.000 2.558 148 S HA -0.062 4.408 4.470 0.000 0.000 0.291 148 S C 1.528 176.141 174.600 0.021 0.000 1.306 148 S CA -0.245 57.967 58.200 0.021 0.000 1.056 148 S CB 0.222 63.475 63.200 0.087 0.000 0.836 148 S HN 0.695 nan 8.310 nan 0.000 0.504 149 I N -1.000 119.583 120.570 0.022 0.000 3.564 149 I HA 0.500 4.670 4.170 0.000 0.000 0.294 149 I C 0.583 176.717 176.117 0.027 0.000 1.289 149 I CA -0.021 61.291 61.300 0.020 0.000 1.325 149 I CB -0.309 37.704 38.000 0.022 0.000 1.039 149 I HN 0.540 nan 8.210 nan 0.000 0.474 150 A N 0.687 123.530 122.820 0.039 0.000 2.583 150 A HA 0.673 4.993 4.320 0.000 0.000 0.298 150 A C -0.226 177.394 177.584 0.060 0.000 1.055 150 A CA 0.020 52.082 52.037 0.042 0.000 0.714 150 A CB 0.673 19.697 19.000 0.040 0.000 1.277 150 A HN 0.316 nan 8.150 nan 0.000 0.406 151 T N -1.912 112.681 114.554 0.064 0.000 2.778 151 T HA 0.863 5.213 4.350 0.000 0.000 0.293 151 T C -1.173 173.587 174.700 0.099 0.000 1.144 151 T CA -0.671 61.490 62.100 0.101 0.000 1.010 151 T CB 1.439 70.376 68.868 0.114 0.000 1.325 151 T HN 1.983 nan 8.240 nan 0.000 0.515 152 V N 0.358 120.357 119.914 0.143 0.000 3.000 152 V HA 0.565 4.685 4.120 0.000 0.000 0.300 152 V C -0.372 175.849 176.094 0.212 0.000 1.251 152 V CA -0.672 61.721 62.300 0.155 0.000 0.972 152 V CB 2.548 34.462 31.823 0.152 0.000 1.065 152 V HN 1.220 nan 8.190 nan 0.000 0.431 153 S N 4.261 120.087 115.700 0.210 0.000 2.568 153 S HA 0.344 4.814 4.470 0.000 0.000 0.282 153 S C -1.114 173.637 174.600 0.251 0.000 1.338 153 S CA 0.148 58.483 58.200 0.224 0.000 1.045 153 S CB 0.458 63.768 63.200 0.184 0.000 0.873 153 S HN 0.773 nan 8.310 nan 0.000 0.516 154 W N 3.167 124.416 121.300 -0.085 0.000 3.042 154 W HA 0.369 5.029 4.660 0.000 0.000 0.337 154 W C -1.690 174.690 176.519 -0.231 0.000 1.086 154 W CA -1.028 56.059 57.345 -0.430 0.000 1.236 154 W CB 0.937 30.156 29.460 -0.403 0.000 1.381 154 W HN 0.463 nan 8.180 nan 0.000 0.472 155 D N 6.276 126.520 120.400 -0.259 0.000 2.479 155 D HA 0.091 4.731 4.640 0.000 0.000 0.218 155 D C -0.444 175.564 176.300 -0.487 0.000 1.131 155 D CA -0.343 53.512 54.000 -0.243 0.000 0.916 155 D CB 0.528 41.398 40.800 0.118 0.000 1.022 155 D HN 0.487 nan 8.370 nan 0.000 0.515 156 L N 3.046 123.639 121.223 -1.051 0.000 2.534 156 L HA 0.217 4.557 4.340 0.000 0.000 0.271 156 L C -0.337 176.235 176.870 -0.497 0.000 1.178 156 L CA -0.354 53.933 54.840 -0.923 0.000 0.907 156 L CB 0.463 41.705 42.059 -1.361 0.000 1.164 156 L HN 0.288 nan 8.230 nan 0.000 0.482 157 A N 4.796 127.309 122.820 -0.512 0.000 2.391 157 A HA 0.289 4.609 4.320 0.000 0.000 0.316 157 A C 0.213 177.681 177.584 -0.194 0.000 1.381 157 A CA -0.577 51.207 52.037 -0.421 0.000 0.998 157 A CB -0.693 17.902 19.000 -0.676 0.000 1.147 157 A HN 0.848 nan 8.150 nan 0.000 0.545 158 N N 2.090 120.748 118.700 -0.071 0.000 2.359 158 N HA 0.244 4.984 4.740 0.000 0.000 0.261 158 N C 1.406 176.952 175.510 0.060 0.000 1.267 158 N CA 1.936 55.039 53.050 0.088 0.000 0.864 158 N CB 0.263 38.903 38.487 0.255 0.000 1.063 158 N HN 1.198 nan 8.380 nan 0.000 0.474 159 G N 1.978 110.825 108.800 0.079 0.000 2.189 159 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 159 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 159 G C 0.015 174.950 174.900 0.058 0.000 0.975 159 G CA 0.553 45.688 45.100 0.059 0.000 0.644 159 G HN 0.633 nan 8.290 nan 0.000 0.537 160 E N 0.308 120.549 120.200 0.068 0.000 2.202 160 E HA 0.436 4.786 4.350 0.000 0.000 0.272 160 E C 0.389 177.104 176.600 0.193 0.000 0.951 160 E CA -0.729 55.732 56.400 0.101 0.000 0.813 160 E CB 0.646 30.383 29.700 0.062 0.000 1.151 160 E HN 0.440 nan 8.360 nan 0.000 0.398 161 N N 0.757 119.554 118.700 0.160 0.000 2.407 161 N HA 0.158 4.898 4.740 0.000 0.000 0.250 161 N C -1.017 174.587 175.510 0.157 0.000 1.236 161 N CA -0.024 53.105 53.050 0.132 0.000 0.879 161 N CB 0.536 39.072 38.487 0.082 0.000 1.088 161 N HN 0.334 nan 8.380 nan 0.000 0.450 162 A N 2.278 125.097 122.820 -0.001 0.000 2.319 162 A HA 0.275 4.595 4.320 0.000 0.000 0.310 162 A C -0.635 176.798 177.584 -0.250 0.000 1.152 162 A CA -0.675 51.211 52.037 -0.252 0.000 0.783 162 A CB 0.755 19.558 19.000 -0.328 0.000 1.184 162 A HN 0.659 nan 8.150 nan 0.000 0.474 163 E N 2.421 122.472 120.200 -0.248 0.000 2.073 163 E HA 0.422 4.772 4.350 0.000 0.000 0.269 163 E C -1.064 175.340 176.600 -0.327 0.000 0.917 163 E CA -0.134 56.129 56.400 -0.228 0.000 0.757 163 E CB 1.292 30.925 29.700 -0.112 0.000 1.111 163 E HN 0.622 nan 8.360 nan 0.000 0.410 164 I N 3.114 123.358 120.570 -0.544 0.000 2.498 164 I HA 0.322 4.492 4.170 0.000 0.000 0.301 164 I C -0.686 175.155 176.117 -0.460 0.000 0.984 164 I CA -0.844 60.078 61.300 -0.631 0.000 1.204 164 I CB 1.107 38.395 38.000 -1.186 0.000 1.362 164 I HN 0.345 nan 8.210 nan 0.000 0.471 165 L N 7.376 128.456 121.223 -0.238 0.000 2.476 165 L HA 0.652 4.992 4.340 0.000 0.000 0.269 165 L C -1.430 175.413 176.870 -0.044 0.000 0.965 165 L CA 0.018 54.795 54.840 -0.105 0.000 0.845 165 L CB 1.225 43.251 42.059 -0.056 0.000 1.259 165 L HN 0.432 nan 8.230 nan 0.000 0.403 166 I N 3.902 124.473 120.570 0.002 0.000 2.509 166 I HA 0.729 4.899 4.170 0.000 0.000 0.293 166 I C -0.314 175.782 176.117 -0.034 0.000 1.020 166 I CA -0.367 60.964 61.300 0.052 0.000 1.088 166 I CB 2.405 40.523 38.000 0.196 0.000 1.267 166 I HN 0.737 nan 8.210 nan 0.000 0.430 167 T N 1.625 116.088 114.554 -0.152 0.000 2.900 167 T HA 0.556 4.906 4.350 0.000 0.000 0.303 167 T C -1.436 172.950 174.700 -0.523 0.000 1.142 167 T CA -0.802 61.083 62.100 -0.358 0.000 1.007 167 T CB 1.918 70.608 68.868 -0.297 0.000 1.156 167 T HN 0.431 nan 8.240 nan 0.000 0.490 168 Y N 2.339 122.047 120.300 -0.987 0.000 2.346 168 Y HA 0.604 5.154 4.550 0.000 0.000 0.332 168 Y C -0.894 174.659 175.900 -0.578 0.000 0.985 168 Y CA -1.108 56.450 58.100 -0.903 0.000 1.112 168 Y CB 1.689 39.257 38.460 -1.487 0.000 1.170 168 Y HN 0.848 nan 8.280 nan 0.000 0.447 169 N N 4.498 122.617 118.700 -0.969 0.000 2.501 169 N HA 0.321 5.061 4.740 0.000 0.000 0.245 169 N C 0.307 175.383 175.510 -0.724 0.000 0.974 169 N CA 0.448 53.119 53.050 -0.632 0.000 0.941 169 N CB 1.773 40.010 38.487 -0.417 0.000 1.122 169 N HN 0.898 nan 8.380 nan 0.000 0.507 170 A N 3.638 126.218 122.820 -0.399 0.000 2.019 170 A HA -0.045 4.275 4.320 0.000 0.000 0.219 170 A C 2.000 179.503 177.584 -0.135 0.000 1.164 170 A CA 1.760 53.701 52.037 -0.159 0.000 0.644 170 A CB -0.503 18.537 19.000 0.067 0.000 0.805 170 A HN 0.721 nan 8.150 nan 0.000 0.449 171 A N -0.383 122.349 122.820 -0.147 0.000 1.898 171 A HA -0.069 4.251 4.320 0.000 0.000 0.216 171 A C 2.307 179.822 177.584 -0.115 0.000 1.181 171 A CA 2.335 54.310 52.037 -0.103 0.000 0.620 171 A CB -0.934 18.010 19.000 -0.094 0.000 0.819 171 A HN 0.774 nan 8.150 nan 0.000 0.442 172 T N -5.799 108.651 114.554 -0.173 0.000 3.040 172 T HA 0.272 4.622 4.350 0.000 0.000 0.250 172 T C 0.741 175.339 174.700 -0.171 0.000 1.058 172 T CA 0.921 62.930 62.100 -0.152 0.000 0.988 172 T CB 0.127 68.902 68.868 -0.155 0.000 0.993 172 T HN 0.511 nan 8.240 nan 0.000 0.519 173 S N -0.064 115.476 115.700 -0.266 0.000 3.382 173 S HA -0.123 4.347 4.470 0.000 0.000 0.293 173 S C -0.174 174.284 174.600 -0.238 0.000 1.262 173 S CA 0.283 58.352 58.200 -0.218 0.000 0.969 173 S CB -1.725 61.472 63.200 -0.006 0.000 1.136 173 S HN 0.633 nan 8.310 nan 0.000 0.635 174 L N 1.592 122.589 121.223 -0.376 0.000 2.276 174 L HA 0.648 4.988 4.340 0.000 0.000 0.286 174 L C -0.128 176.586 176.870 -0.260 0.000 1.061 174 L CA 0.063 54.765 54.840 -0.230 0.000 0.807 174 L CB 1.143 43.092 42.059 -0.183 0.000 1.177 174 L HN 0.405 nan 8.230 nan 0.000 0.429 175 L N 5.829 127.040 121.223 -0.020 0.000 2.282 175 L HA 0.660 5.000 4.340 0.000 0.000 0.288 175 L C -1.201 175.671 176.870 0.002 0.000 1.033 175 L CA -0.530 54.348 54.840 0.063 0.000 0.807 175 L CB 1.423 43.621 42.059 0.232 0.000 1.209 175 L HN 0.387 nan 8.230 nan 0.000 0.423 176 V N 4.336 124.225 119.914 -0.043 0.000 2.588 176 V HA 0.789 4.909 4.120 0.000 0.000 0.304 176 V C -0.195 175.902 176.094 0.004 0.000 1.042 176 V CA -0.513 61.771 62.300 -0.027 0.000 0.877 176 V CB 1.621 33.404 31.823 -0.066 0.000 0.996 176 V HN 0.863 nan 8.190 nan 0.000 0.425 177 A N 3.403 126.242 122.820 0.033 0.000 2.386 177 A HA 1.001 5.321 4.320 0.000 0.000 0.311 177 A C -0.288 177.324 177.584 0.046 0.000 1.068 177 A CA -0.309 51.765 52.037 0.062 0.000 0.743 177 A CB 1.985 21.043 19.000 0.097 0.000 1.258 177 A HN 1.258 nan 8.150 nan 0.000 0.429 178 S N 1.037 116.758 115.700 0.036 0.000 2.556 178 S HA 0.799 5.269 4.470 0.000 0.000 0.271 178 S C -1.179 173.412 174.600 -0.016 0.000 1.135 178 S CA -0.618 57.598 58.200 0.026 0.000 0.858 178 S CB 1.299 64.500 63.200 0.002 0.000 1.114 178 S HN 1.545 nan 8.310 nan 0.000 0.468 179 L N 1.766 122.991 121.223 0.004 0.000 2.409 179 L HA 0.924 5.264 4.340 0.000 0.000 0.262 179 L C -1.890 174.975 176.870 -0.008 0.000 0.992 179 L CA -0.731 54.047 54.840 -0.104 0.000 0.817 179 L CB 1.979 43.896 42.059 -0.237 0.000 1.350 179 L HN 0.739 nan 8.230 nan 0.000 0.411 180 V N 2.557 122.404 119.914 -0.111 0.000 2.733 180 V HA 0.347 4.467 4.120 0.000 0.000 0.306 180 V C -1.255 174.791 176.094 -0.079 0.000 1.084 180 V CA -0.485 61.797 62.300 -0.030 0.000 0.905 180 V CB 1.942 33.749 31.823 -0.027 0.000 1.010 180 V HN 0.734 nan 8.190 nan 0.000 0.424 181 H N 6.390 125.540 119.070 0.132 0.000 2.700 181 H HA 0.287 4.843 4.556 0.000 0.000 0.269 181 H C -1.578 173.796 175.328 0.076 0.000 1.222 181 H CA -1.720 54.401 56.048 0.121 0.000 1.254 181 H CB 1.635 31.508 29.762 0.185 0.000 1.413 181 H HN 0.444 nan 8.280 nan 0.000 0.507 182 P HA -0.253 nan 4.420 nan 0.000 0.216 182 P C 1.468 178.823 177.300 0.090 0.000 1.150 182 P CA 1.494 64.648 63.100 0.089 0.000 0.843 182 P CB 0.343 32.079 31.700 0.061 0.000 0.787 183 S N 0.529 116.294 115.700 0.108 0.000 2.370 183 S HA -0.131 4.339 4.470 0.000 0.000 0.226 183 S C 1.818 176.457 174.600 0.065 0.000 1.033 183 S CA 0.902 59.148 58.200 0.076 0.000 1.011 183 S CB -0.859 62.383 63.200 0.071 0.000 0.852 183 S HN 0.184 nan 8.310 nan 0.000 0.457 184 R N 0.715 121.269 120.500 0.089 0.000 2.362 184 R HA 0.323 4.663 4.340 0.000 0.000 0.227 184 R C 0.076 176.418 176.300 0.070 0.000 0.905 184 R CA 0.018 56.159 56.100 0.069 0.000 1.067 184 R CB -0.222 30.117 30.300 0.065 0.000 1.078 184 R HN 0.395 nan 8.270 nan 0.000 0.516 185 R N 0.966 121.512 120.500 0.077 0.000 3.758 185 R HA -0.134 4.206 4.340 0.000 0.000 0.299 185 R C -0.235 176.087 176.300 0.036 0.000 1.182 185 R CA 1.256 57.385 56.100 0.049 0.000 0.809 185 R CB -2.383 27.933 30.300 0.026 0.000 1.249 185 R HN 0.440 nan 8.270 nan 0.000 0.497 186 T N -2.116 112.485 114.554 0.079 0.000 2.902 186 T HA 0.691 5.041 4.350 0.000 0.000 0.283 186 T C 0.157 174.837 174.700 -0.032 0.000 1.009 186 T CA -0.146 61.962 62.100 0.013 0.000 1.051 186 T CB 2.251 71.191 68.868 0.120 0.000 0.999 186 T HN 0.239 nan 8.240 nan 0.000 0.474 187 S N 1.042 116.563 115.700 -0.298 0.000 2.541 187 S HA 0.713 5.183 4.470 0.000 0.000 0.271 187 S C -1.853 172.433 174.600 -0.524 0.000 1.133 187 S CA -1.015 57.044 58.200 -0.235 0.000 0.876 187 S CB 0.860 64.002 63.200 -0.097 0.000 1.105 187 S HN 0.761 nan 8.310 nan 0.000 0.470 188 Y N 0.594 120.919 120.300 0.041 0.000 2.545 188 Y HA 0.810 5.360 4.550 0.000 0.000 0.348 188 Y C -0.318 175.589 175.900 0.013 0.000 1.002 188 Y CA -1.137 56.991 58.100 0.048 0.000 1.039 188 Y CB 1.717 40.224 38.460 0.078 0.000 1.271 188 Y HN 0.913 nan 8.280 nan 0.000 0.467 189 I N 2.711 123.377 120.570 0.160 0.000 2.827 189 I HA 0.691 4.861 4.170 0.000 0.000 0.298 189 I C -2.136 174.030 176.117 0.080 0.000 1.235 189 I CA -1.030 60.321 61.300 0.086 0.000 1.021 189 I CB 2.417 40.441 38.000 0.039 0.000 1.259 189 I HN 0.659 nan 8.210 nan 0.000 0.427 190 L N 6.022 127.278 121.223 0.054 0.000 2.506 190 L HA 0.817 5.157 4.340 0.000 0.000 0.257 190 L C -1.623 175.265 176.870 0.030 0.000 0.964 190 L CA 0.134 55.002 54.840 0.047 0.000 0.836 190 L CB 2.310 44.398 42.059 0.048 0.000 1.384 190 L HN 0.672 nan 8.230 nan 0.000 0.410 191 S N 1.867 117.582 115.700 0.025 0.000 2.537 191 S HA 0.909 5.379 4.470 0.000 0.000 0.270 191 S C -1.174 173.437 174.600 0.019 0.000 1.142 191 S CA -0.622 57.586 58.200 0.014 0.000 0.870 191 S CB 1.999 65.194 63.200 -0.008 0.000 1.112 191 S HN 0.870 nan 8.310 nan 0.000 0.466 192 E N 0.584 120.799 120.200 0.025 0.000 2.375 192 E HA 0.446 4.796 4.350 0.000 0.000 0.280 192 E C -1.240 175.384 176.600 0.041 0.000 0.972 192 E CA -0.520 55.899 56.400 0.031 0.000 0.782 192 E CB 1.829 31.555 29.700 0.045 0.000 1.229 192 E HN 0.779 nan 8.360 nan 0.000 0.439 193 R N 2.059 122.577 120.500 0.031 0.000 2.389 193 R HA 0.562 4.902 4.340 0.000 0.000 0.295 193 R C -1.164 175.188 176.300 0.087 0.000 1.075 193 R CA -0.194 55.931 56.100 0.042 0.000 1.005 193 R CB 0.551 30.860 30.300 0.015 0.000 0.987 193 R HN 0.259 nan 8.270 nan 0.000 0.452 194 V N 4.250 124.259 119.914 0.159 0.000 2.525 194 V HA 0.131 4.251 4.120 0.000 0.000 0.299 194 V C -0.886 175.321 176.094 0.187 0.000 1.034 194 V CA -0.834 61.572 62.300 0.176 0.000 0.863 194 V CB 1.733 33.686 31.823 0.216 0.000 0.999 194 V HN 0.805 nan 8.190 nan 0.000 0.423 195 D N 3.708 124.170 120.400 0.103 0.000 2.517 195 D HA 0.214 4.854 4.640 0.000 0.000 0.220 195 D C 1.024 177.341 176.300 0.028 0.000 1.158 195 D CA -0.024 54.016 54.000 0.068 0.000 0.992 195 D CB 0.529 41.347 40.800 0.029 0.000 1.058 195 D HN 0.506 nan 8.370 nan 0.000 0.516 196 I N 1.692 122.270 120.570 0.014 0.000 2.194 196 I HA -0.316 3.854 4.170 0.000 0.000 0.246 196 I C 2.258 178.285 176.117 -0.149 0.000 1.093 196 I CA 1.776 63.035 61.300 -0.068 0.000 1.355 196 I CB 0.018 37.895 38.000 -0.205 0.000 1.046 196 I HN 0.489 nan 8.210 nan 0.000 0.413 197 T N -2.401 111.961 114.554 -0.321 0.000 3.025 197 T HA -0.186 4.164 4.350 0.000 0.000 0.270 197 T C 1.634 176.128 174.700 -0.343 0.000 1.126 197 T CA 1.473 63.130 62.100 -0.739 0.000 1.105 197 T CB -0.539 67.893 68.868 -0.727 0.000 0.884 197 T HN 0.480 nan 8.240 nan 0.000 0.522 198 N N 0.331 118.953 118.700 -0.130 0.000 2.322 198 N HA -0.017 4.723 4.740 0.000 0.000 0.181 198 N C 1.163 176.704 175.510 0.052 0.000 1.088 198 N CA 0.338 53.377 53.050 -0.019 0.000 0.885 198 N CB 0.421 38.912 38.487 0.006 0.000 1.013 198 N HN 0.436 nan 8.380 nan 0.000 0.472 199 E N 0.144 120.379 120.200 0.059 0.000 2.460 199 E HA 0.231 4.581 4.350 0.000 0.000 0.200 199 E C 0.242 176.896 176.600 0.091 0.000 1.011 199 E CA 0.112 56.575 56.400 0.104 0.000 0.912 199 E CB 1.307 31.086 29.700 0.132 0.000 0.953 199 E HN 0.330 nan 8.360 nan 0.000 0.494 200 L N 1.078 122.365 121.223 0.106 0.000 2.359 200 L HA 0.449 4.789 4.340 0.000 0.000 0.256 200 L C -2.523 174.487 176.870 0.234 0.000 1.026 200 L CA -2.315 52.605 54.840 0.134 0.000 0.828 200 L CB 2.409 44.544 42.059 0.126 0.000 1.406 200 L HN -0.208 nan 8.230 nan 0.000 0.413 201 P HA 0.186 nan 4.420 nan 0.000 0.279 201 P C -0.034 177.223 177.300 -0.071 0.000 1.276 201 P CA -0.383 62.778 63.100 0.101 0.000 0.801 201 P CB 0.964 32.684 31.700 0.033 0.000 1.127 202 E N -0.879 119.092 120.200 -0.382 0.000 2.110 202 E HA -0.145 4.205 4.350 0.000 0.000 0.193 202 E C -0.128 176.051 176.600 -0.703 0.000 0.988 202 E CA 1.372 57.208 56.400 -0.941 0.000 0.804 202 E CB -0.132 29.150 29.700 -0.697 0.000 0.745 202 E HN 0.436 nan 8.360 nan 0.000 0.458 203 Y N -0.782 119.388 120.300 -0.217 0.000 2.429 203 Y HA 0.384 4.934 4.550 0.000 0.000 0.342 203 Y C -0.024 175.801 175.900 -0.125 0.000 1.004 203 Y CA -1.074 56.940 58.100 -0.143 0.000 1.075 203 Y CB 1.802 40.191 38.460 -0.119 0.000 1.214 203 Y HN -0.245 nan 8.280 nan 0.000 0.455 204 V N -1.614 118.306 119.914 0.010 0.000 3.181 204 V HA 0.766 4.886 4.120 0.000 0.000 0.308 204 V C -0.702 175.335 176.094 -0.095 0.000 1.214 204 V CA -0.963 61.293 62.300 -0.073 0.000 1.053 204 V CB 1.953 33.710 31.823 -0.110 0.000 1.069 204 V HN 0.615 nan 8.190 nan 0.000 0.441 205 S N 0.820 116.411 115.700 -0.181 0.000 2.509 205 S HA 0.831 5.301 4.470 0.000 0.000 0.297 205 S C -0.333 174.215 174.600 -0.087 0.000 1.118 205 S CA -0.311 57.791 58.200 -0.162 0.000 1.074 205 S CB 1.515 64.465 63.200 -0.416 0.000 1.038 205 S HN 1.666 nan 8.310 nan 0.000 0.498 206 V N 0.230 120.178 119.914 0.056 0.000 2.628 206 V HA 1.095 5.215 4.120 0.000 0.000 0.306 206 V C 0.272 176.500 176.094 0.223 0.000 1.045 206 V CA -0.083 62.201 62.300 -0.027 0.000 0.905 206 V CB 0.872 32.540 31.823 -0.258 0.000 0.997 206 V HN 1.068 nan 8.190 nan 0.000 0.436 207 G N 2.728 111.309 108.800 -0.365 0.000 2.356 207 G HA2 0.518 4.478 3.960 0.000 0.000 0.281 207 G HA3 0.518 4.478 3.960 0.000 0.000 0.281 207 G C -1.789 172.225 174.900 -1.477 0.000 1.246 207 G CA -0.631 43.903 45.100 -0.945 0.000 0.889 207 G HN 0.775 nan 8.290 nan 0.000 0.486 208 F N -0.049 119.359 119.950 -0.904 0.000 2.598 208 F HA 0.865 5.392 4.527 -0.000 0.000 0.327 208 F C 0.517 175.953 175.800 -0.607 0.000 1.057 208 F CA -0.932 56.662 58.000 -0.677 0.000 0.957 208 F CB 2.565 41.172 39.000 -0.655 0.000 1.278 208 F HN 0.481 nan 8.300 nan 0.000 0.484 209 S N 0.608 116.208 115.700 -0.167 0.000 2.572 209 S HA 0.877 5.347 4.470 0.000 0.000 0.274 209 S C -1.478 173.036 174.600 -0.142 0.000 1.150 209 S CA -0.350 57.754 58.200 -0.160 0.000 0.944 209 S CB 1.217 64.349 63.200 -0.113 0.000 1.071 209 S HN 1.018 nan 8.310 nan 0.000 0.479 210 A N 2.606 125.308 122.820 -0.196 0.000 2.549 210 A HA 0.898 5.218 4.320 0.000 0.000 0.297 210 A C -0.454 176.986 177.584 -0.240 0.000 1.061 210 A CA -0.628 51.201 52.037 -0.347 0.000 0.690 210 A CB 1.618 20.207 19.000 -0.685 0.000 1.287 210 A HN 1.036 nan 8.150 nan 0.000 0.402 211 T N -1.120 113.323 114.554 -0.185 0.000 2.896 211 T HA 0.839 5.189 4.350 0.000 0.000 0.297 211 T C -0.020 174.765 174.700 0.142 0.000 1.108 211 T CA -0.065 62.038 62.100 0.004 0.000 1.004 211 T CB 1.431 70.335 68.868 0.060 0.000 1.159 211 T HN 1.393 nan 8.240 nan 0.000 0.499 212 T N -0.985 113.672 114.554 0.171 0.000 2.948 212 T HA 0.762 5.112 4.350 0.000 0.000 0.285 212 T C 0.880 175.683 174.700 0.172 0.000 1.019 212 T CA -0.580 61.650 62.100 0.216 0.000 1.013 212 T CB 0.926 69.898 68.868 0.173 0.000 1.117 212 T HN 1.059 nan 8.240 nan 0.000 0.533 213 G N -0.337 108.576 108.800 0.189 0.000 2.614 213 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 213 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 213 G C 0.521 175.498 174.900 0.128 0.000 1.240 213 G CA -0.826 44.375 45.100 0.169 0.000 0.842 213 G HN 0.794 nan 8.290 nan 0.000 0.584 214 L N 0.453 121.725 121.223 0.082 0.000 2.591 214 L HA 0.154 4.494 4.340 0.000 0.000 0.228 214 L C 0.899 177.812 176.870 0.071 0.000 1.133 214 L CA 0.159 55.040 54.840 0.069 0.000 0.880 214 L CB -0.253 41.837 42.059 0.052 0.000 1.033 214 L HN 0.246 nan 8.230 nan 0.000 0.450 215 S N -1.123 114.644 115.700 0.112 0.000 2.621 215 S HA 0.234 4.704 4.470 0.000 0.000 0.302 215 S C 0.806 175.511 174.600 0.175 0.000 1.093 215 S CA -0.762 57.530 58.200 0.153 0.000 1.017 215 S CB 2.166 65.500 63.200 0.223 0.000 1.077 215 S HN 0.013 nan 8.310 nan 0.000 0.517 216 E N 1.608 121.881 120.200 0.122 0.000 2.171 216 E HA -0.118 4.232 4.350 0.000 0.000 0.197 216 E C 1.555 178.177 176.600 0.037 0.000 0.997 216 E CA 1.193 57.635 56.400 0.069 0.000 0.810 216 E CB -0.389 29.336 29.700 0.042 0.000 0.738 216 E HN 0.828 nan 8.360 nan 0.000 0.467 217 G N -1.505 107.314 108.800 0.033 0.000 3.324 217 G HA2 0.016 3.976 3.960 0.000 0.000 0.251 217 G HA3 0.016 3.976 3.960 0.000 0.000 0.251 217 G C -0.266 174.435 174.900 -0.332 0.000 1.072 217 G CA -0.322 44.685 45.100 -0.154 0.000 0.787 217 G HN 0.057 nan 8.290 nan 0.000 0.537 218 Y N 1.734 122.026 120.300 -0.013 0.000 2.931 218 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 218 Y C 0.357 176.270 175.900 0.021 0.000 1.115 218 Y CA -1.138 56.964 58.100 0.003 0.000 1.283 218 Y CB 0.129 38.605 38.460 0.027 0.000 1.215 218 Y HN 0.161 nan 8.280 nan 0.000 0.534 219 I N -0.480 120.115 120.570 0.042 0.000 2.894 219 I HA 0.819 4.989 4.170 0.000 0.000 0.302 219 I C -1.109 175.010 176.117 0.003 0.000 1.188 219 I CA -1.168 60.160 61.300 0.047 0.000 1.014 219 I CB 2.963 40.971 38.000 0.012 0.000 1.242 219 I HN 0.356 nan 8.210 nan 0.000 0.430 220 E N 2.013 122.222 120.200 0.014 0.000 2.416 220 E HA 0.456 4.806 4.350 0.000 0.000 0.280 220 E C -1.504 174.979 176.600 -0.195 0.000 1.055 220 E CA -0.826 55.544 56.400 -0.050 0.000 0.825 220 E CB 2.113 31.846 29.700 0.056 0.000 1.312 220 E HN 0.764 nan 8.360 nan 0.000 0.452 221 T N -1.162 113.255 114.554 -0.227 0.000 2.934 221 T HA 0.449 4.799 4.350 0.000 0.000 0.283 221 T C -0.442 173.991 174.700 -0.446 0.000 1.005 221 T CA -0.667 61.297 62.100 -0.226 0.000 1.041 221 T CB 0.942 69.754 68.868 -0.093 0.000 1.042 221 T HN 0.505 nan 8.240 nan 0.000 0.505 222 H N 1.784 120.841 119.070 -0.021 0.000 2.953 222 H HA 0.359 4.915 4.556 0.000 0.000 0.290 222 H C -1.243 174.000 175.328 -0.141 0.000 1.113 222 H CA -0.679 55.330 56.048 -0.064 0.000 1.454 222 H CB 0.876 30.594 29.762 -0.072 0.000 1.525 222 H HN 0.638 nan 8.280 nan 0.000 0.505 223 D N 2.503 122.866 120.400 -0.061 0.000 2.308 223 D HA 0.240 4.881 4.640 0.000 0.000 0.242 223 D C 0.085 176.268 176.300 -0.195 0.000 1.059 223 D CA -0.546 53.374 54.000 -0.133 0.000 0.830 223 D CB 3.075 43.828 40.800 -0.079 0.000 1.161 223 D HN 0.129 nan 8.370 nan 0.000 0.494 224 V N 3.602 123.308 119.914 -0.347 0.000 2.350 224 V HA 0.188 4.308 4.120 0.000 0.000 0.276 224 V C 1.318 177.308 176.094 -0.174 0.000 1.028 224 V CA -0.424 61.647 62.300 -0.381 0.000 0.860 224 V CB 1.393 32.733 31.823 -0.805 0.000 0.990 224 V HN 0.490 nan 8.190 nan 0.000 0.453 225 L N 3.524 124.785 121.223 0.063 0.000 2.477 225 L HA 0.272 4.612 4.340 0.000 0.000 0.220 225 L C 0.752 177.886 176.870 0.440 0.000 1.106 225 L CA 0.481 55.451 54.840 0.217 0.000 0.851 225 L CB 0.312 42.454 42.059 0.138 0.000 0.994 225 L HN 0.820 nan 8.230 nan 0.000 0.462 226 S N -2.006 114.011 115.700 0.528 0.000 2.586 226 S HA 0.465 4.935 4.470 0.000 0.000 0.277 226 S C -2.163 172.899 174.600 0.769 0.000 1.131 226 S CA -0.782 57.761 58.200 0.571 0.000 0.848 226 S CB 1.923 65.321 63.200 0.330 0.000 1.091 226 S HN 0.156 nan 8.310 nan 0.000 0.453 227 W N 1.884 123.518 121.300 0.556 0.000 3.425 227 W HA 0.743 5.403 4.660 0.000 0.000 0.318 227 W C -1.714 175.122 176.519 0.529 0.000 1.201 227 W CA -0.326 57.414 57.345 0.659 0.000 1.212 227 W CB 1.647 31.656 29.460 0.916 0.000 1.355 227 W HN 0.918 nan 8.180 nan 0.000 0.515 228 S N 4.653 120.586 115.700 0.387 0.000 2.570 228 S HA 0.832 5.302 4.470 0.000 0.000 0.286 228 S C -1.834 172.643 174.600 -0.206 0.000 1.099 228 S CA -0.553 57.593 58.200 -0.091 0.000 0.913 228 S CB 2.281 65.454 63.200 -0.046 0.000 1.085 228 S HN 0.354 nan 8.310 nan 0.000 0.480 229 F N 0.940 120.379 119.950 -0.851 0.000 2.641 229 F HA 0.733 5.260 4.527 0.000 0.000 0.308 229 F C -1.426 174.112 175.800 -0.435 0.000 1.105 229 F CA -0.261 57.340 58.000 -0.667 0.000 0.964 229 F CB 1.291 39.567 39.000 -1.206 0.000 1.294 229 F HN 0.786 nan 8.300 nan 0.000 0.442 230 A N 3.175 125.476 122.820 -0.864 0.000 2.517 230 A HA 0.727 5.047 4.320 0.000 0.000 0.297 230 A C -1.592 175.673 177.584 -0.532 0.000 1.050 230 A CA -0.390 51.397 52.037 -0.417 0.000 0.694 230 A CB 1.747 20.726 19.000 -0.035 0.000 1.277 230 A HN 0.906 nan 8.150 nan 0.000 0.400 231 S N 1.180 116.790 115.700 -0.149 0.000 2.541 231 S HA 0.738 5.208 4.470 0.000 0.000 0.280 231 S C -1.360 173.296 174.600 0.092 0.000 1.112 231 S CA -0.544 57.683 58.200 0.045 0.000 0.925 231 S CB 1.421 64.777 63.200 0.259 0.000 1.067 231 S HN 0.723 nan 8.310 nan 0.000 0.479 232 K N 3.685 124.153 120.400 0.113 0.000 2.578 232 K HA 0.428 4.748 4.320 0.000 0.000 0.250 232 K C -1.985 174.680 176.600 0.108 0.000 0.955 232 K CA -0.657 55.682 56.287 0.088 0.000 0.825 232 K CB 1.387 33.916 32.500 0.048 0.000 1.151 232 K HN 0.586 nan 8.250 nan 0.000 0.432 233 L N 6.754 128.036 121.223 0.097 0.000 2.276 233 L HA 0.491 4.831 4.340 0.000 0.000 0.286 233 L C -2.532 174.380 176.870 0.069 0.000 1.024 233 L CA -1.798 53.097 54.840 0.092 0.000 0.826 233 L CB 1.081 43.187 42.059 0.077 0.000 1.211 233 L HN 0.456 nan 8.230 nan 0.000 0.422 234 P HA 0.190 nan 4.420 nan 0.000 0.274 234 P C -0.474 176.854 177.300 0.047 0.000 1.260 234 P CA -0.141 62.989 63.100 0.050 0.000 0.793 234 P CB 0.695 32.422 31.700 0.045 0.000 1.048 235 D N -0.885 119.539 120.400 0.039 0.000 2.327 235 D HA -0.001 4.639 4.640 0.000 0.000 0.205 235 D C 0.092 176.414 176.300 0.036 0.000 0.989 235 D CA 0.977 54.999 54.000 0.036 0.000 0.873 235 D CB 0.190 41.008 40.800 0.030 0.000 0.955 235 D HN 0.522 nan 8.370 nan 0.000 0.515 236 D N -0.694 119.727 120.400 0.035 0.000 2.727 236 D HA 0.096 4.736 4.640 0.000 0.000 0.264 236 D C 1.167 177.490 176.300 0.038 0.000 1.101 236 D CA -0.514 53.506 54.000 0.034 0.000 1.122 236 D CB 0.522 41.337 40.800 0.025 0.000 1.390 236 D HN -0.200 nan 8.370 nan 0.000 0.606 237 S N -0.985 114.735 115.700 0.033 0.000 2.370 237 S HA -0.121 4.349 4.470 0.000 0.000 0.226 237 S C 0.886 175.503 174.600 0.028 0.000 1.033 237 S CA 0.933 59.153 58.200 0.033 0.000 1.011 237 S CB -1.500 61.715 63.200 0.026 0.000 0.852 237 S HN 0.635 nan 8.310 nan 0.000 0.457 238 T N 3.492 118.058 114.554 0.020 0.000 2.750 238 T HA 0.420 4.770 4.350 0.000 0.000 0.277 238 T C 0.231 174.939 174.700 0.015 0.000 0.996 238 T CA 0.393 62.501 62.100 0.013 0.000 1.195 238 T CB 0.011 68.884 68.868 0.009 0.000 0.963 238 T HN 0.605 nan 8.240 nan 0.000 0.516 239 A N 2.857 125.681 122.820 0.007 0.000 2.293 239 A HA 0.713 5.033 4.320 0.000 0.000 0.302 239 A C 0.458 178.036 177.584 -0.010 0.000 1.119 239 A CA -0.580 51.460 52.037 0.005 0.000 0.823 239 A CB 0.527 19.525 19.000 -0.003 0.000 1.097 239 A HN 1.003 nan 8.150 nan 0.000 0.491 240 E N 2.522 122.715 120.200 -0.012 0.000 2.343 240 E HA 0.585 4.935 4.350 0.000 0.000 0.260 240 E C -2.985 173.591 176.600 -0.041 0.000 0.908 240 E CA -1.864 54.522 56.400 -0.024 0.000 0.814 240 E CB 0.514 30.208 29.700 -0.010 0.000 1.302 240 E HN 0.665 nan 8.360 nan 0.000 0.408 241 P HA 0.125 nan 4.420 nan 0.000 0.270 241 P C 0.147 177.398 177.300 -0.082 0.000 1.221 241 P CA -0.385 62.656 63.100 -0.099 0.000 0.788 241 P CB 0.896 32.528 31.700 -0.113 0.000 0.904 242 L N 0.648 121.806 121.223 -0.108 0.000 2.454 242 L HA 0.210 4.550 4.340 0.000 0.000 0.256 242 L C 0.676 177.501 176.870 -0.075 0.000 1.136 242 L CA -0.370 54.414 54.840 -0.092 0.000 0.804 242 L CB 0.546 42.520 42.059 -0.141 0.000 1.181 242 L HN 0.315 nan 8.230 nan 0.000 0.469 243 D N 1.055 121.432 120.400 -0.038 0.000 2.456 243 D HA 0.206 4.846 4.640 0.000 0.000 0.219 243 D C 0.840 177.152 176.300 0.021 0.000 1.126 243 D CA -0.030 53.962 54.000 -0.013 0.000 0.890 243 D CB 0.673 41.474 40.800 0.002 0.000 1.025 243 D HN 0.317 nan 8.370 nan 0.000 0.511 244 L N 2.626 123.846 121.223 -0.005 0.000 2.109 244 L HA -0.014 4.326 4.340 0.000 0.000 0.207 244 L C 2.453 179.375 176.870 0.087 0.000 1.086 244 L CA 0.885 55.749 54.840 0.041 0.000 0.760 244 L CB -0.376 41.662 42.059 -0.036 0.000 0.910 244 L HN 0.414 nan 8.230 nan 0.000 0.437 245 A N -0.445 122.395 122.820 0.033 0.000 1.873 245 A HA -0.302 4.018 4.320 0.000 0.000 0.218 245 A C 2.570 180.171 177.584 0.029 0.000 1.193 245 A CA 2.509 54.559 52.037 0.022 0.000 0.629 245 A CB -0.945 18.057 19.000 0.004 0.000 0.826 245 A HN 0.343 nan 8.150 nan 0.000 0.447 246 S N -2.341 113.378 115.700 0.031 0.000 2.383 246 S HA -0.159 4.311 4.470 0.000 0.000 0.227 246 S C 1.848 176.463 174.600 0.024 0.000 1.026 246 S CA 1.469 59.681 58.200 0.019 0.000 0.981 246 S CB -0.523 62.687 63.200 0.016 0.000 0.818 246 S HN 0.671 nan 8.310 nan 0.000 0.472 247 Y N 1.665 121.931 120.300 -0.057 0.000 2.145 247 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 247 Y C 1.812 177.674 175.900 -0.063 0.000 1.145 247 Y CA 1.775 59.833 58.100 -0.070 0.000 1.148 247 Y CB -0.458 37.952 38.460 -0.084 0.000 0.981 247 Y HN 0.229 nan 8.280 nan 0.000 0.507 248 L N -0.954 120.248 121.223 -0.034 0.000 2.027 248 L HA -0.196 4.144 4.340 0.000 0.000 0.206 248 L C 2.406 179.187 176.870 -0.148 0.000 1.074 248 L CA 1.216 55.986 54.840 -0.118 0.000 0.745 248 L CB -0.730 41.360 42.059 0.052 0.000 0.898 248 L HN 0.108 nan 8.230 nan 0.000 0.433 249 V N 0.084 119.946 119.914 -0.085 0.000 2.407 249 V HA -0.299 3.821 4.120 0.000 0.000 0.248 249 V C 3.046 179.077 176.094 -0.105 0.000 1.055 249 V CA 2.356 64.612 62.300 -0.073 0.000 1.049 249 V CB -1.179 30.619 31.823 -0.043 0.000 0.662 249 V HN 0.571 nan 8.190 nan 0.000 0.455 250 R N -0.451 119.965 120.500 -0.140 0.000 2.275 250 R HA 0.070 4.410 4.340 0.000 0.000 0.199 250 R C 1.668 177.836 176.300 -0.220 0.000 0.989 250 R CA 1.449 57.459 56.100 -0.150 0.000 1.016 250 R CB -0.766 29.458 30.300 -0.127 0.000 0.918 250 R HN 0.664 nan 8.270 nan 0.000 0.473 251 N N -1.846 116.655 118.700 -0.332 0.000 2.559 251 N HA 0.088 4.828 4.740 0.000 0.000 0.247 251 N C 1.459 176.810 175.510 -0.265 0.000 1.063 251 N CA 1.111 53.926 53.050 -0.392 0.000 0.876 251 N CB 1.034 39.057 38.487 -0.773 0.000 1.608 251 N HN 0.111 nan 8.380 nan 0.000 0.467 252 V N 0.976 120.741 119.914 -0.248 0.000 2.581 252 V HA 0.262 4.382 4.120 0.000 0.000 0.240 252 V C 1.179 177.242 176.094 -0.052 0.000 1.054 252 V CA 0.516 62.755 62.300 -0.101 0.000 1.076 252 V CB -0.232 31.561 31.823 -0.050 0.000 0.748 252 V HN 0.056 nan 8.190 nan 0.000 0.474 253 L N 0.000 121.188 121.223 -0.059 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 253 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502